97
98
• Kloroform çozücüsünde moleküllerin 1H-NMR ve 13C-NMR spektrumları hem deneysel hem de DFT/B3LYP76-31G(d,p) bazlı kuantum kimyasal hesaplama yöntemi ile belirlendi. Teorik verilerin deneysel sonuçlarla korelasyon ilişkisi incelendi. Azo-Bütil, Azo-CF3 ve Azo-COEt
moleküllerin 1H-NMR korelasyon katsayıları sırasıyla R2 = 0,9968, R2 = 0,9923 ve R2 = 0,9712 olarak elde edildi. Bu moleküllerin 13C-NMR
korelasyon katsıyıları da sırasıyla R2 = 0,9941, R2 = 0,9871 ve R2 = 0,9907 olarak tayin edildi. Genel olarak NMR spektrumları korelasyon katsayıları değerlendirildiğinde, korelasyon katsayılarının yüksek çıkması (1 değerine oldukça yakın) hem 1H-NMR hem de 13C-NMR spektrumları hesaplamalarının başarılı olduğunun göstergesidir. NMR kimyasal kayma analizi ile bu üç molekülün bazı önemli kimyasal gruplarının yapısal özellikleri de belirlendi.
• Azobenzen moleküllerin UV-Vis dalgalarının soğurulma analizleri diklorometan çözeltisi içinde ölçümleri gerçekleştirildi ve TD-DFT/Cam-B3LYP (yöntem ile aynı çözetti kullanılarak hesaplandı)/6-31G(d,p) yöntem hesaplamaları ile aynı çözelti için gerçekleştirildi. İzinli geçiş bölgesinde (𝜋 → 𝜋∗) moleküllerin Trans izomer durumunda güçlü soğurma pik noktalarına rastlanırken, geçiş bölgesinde ( 𝑛 → 𝜋∗ ) herhangi bir absorpsiyon elde edilmedi. Diğer bir yandan, bu moleküllerin Cis izomer durumunda her iki geçiş bölgesinde soğurulma pik noktaları oluşmaktadır.
• Orbital enerjileri, HOMO-LUMO enerji bant aralığı, iyonizasyon potansiyeli, elektron ilgisi, elektronegatifliği, kimyasal sertlik gibi elektronik özellikleri FMO yöntem ile belirlendi. Moleküller UV-Vis ışığına maruz kaldığında, HOMO-LUMO enerji bant aralığının arttığı gözlenmektedir. Bu da moleküllerin Trans izomeri durumunda iken daha reaktif olduğunu göstermektedir. Tüm moleküllerin iyonizasyon potansiyeli 5 eV civarında çıkmış olup, bu da moleküllerden bir elektron koparabilmek için gerekli minimum enerjiyi vermektedir. Trans izomerinin elektron ilgisinin Cis izomerininkinden daha yüksek çıkması, moleküllerin Trans izomeri durumunda daha fazla elektron alma eğilimini göstermektedir.
Trans izomerinin Cis izomerine kıyasla daha yüksek elektronegatiflik
99
özelliğine sahip olması, elektronları çekirdeğe çekme yeteneğinin daha güçlü olduğunu ifade etmektedir. Azo-CF3 molekülünün elektrofilik indeksi diğer moleküllerden daha yüksek çıkmıştır. Bu da, bu molekülün daha fazla elektron alma eğilimine sahip olduğunu göstermektedir.
Bu tez çalışması, DFT bazlı ab-initio hesaplama yönteminin azobenzen türev moleküllerinin yapısal, titreşim ve elektronik özelliklerini belirlemek için güçlü bir yöntem olduğunu göstermektedir.
100
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EKLER
108
EK Tablo 1: DFT/B3LYP/6-31G(d,p) metodu ile hesaplanan Azo-Bütil (Trans ve Cis) molekülün bağ uzunlukları (Å).
No Bağ uzunluğu (Å) Sembolik bağ uzunluğu gösterimi
DFT/B3LYP/6-31G(d,p)
Trans Cis
1 R (1,2) N1-C2 1,3921 1,392
2 R (1,13) N1-C13 1,392 1,3921
3 R (1,14) N1-C14 1,4511 1,4511
4 R (2,3) C2-C3 1,3983 1,3983
5 R (2,7) C2-C7 1,4206 1,4205
6 R (3,4) C3-C4 1,3934 1,3935
7 R (3,37) C3-H37 1,0854 1,0854
8 R (4,5) C4-C5 1,4051 1,4051
9 R (4,38) C4-H38 1,0861 1,0861
10 R (5,6) C5-C6 1,3922 1,3922
11 R (5,39) C5-H39 1,0856 1,0856
12 R (6,7) C6-C7 1,3992 1,3992
13 R (6,40) C6-H40 1,0864 1,0864
14 R (7,8) C7-C8 1,4481 1,4481
15 R (8,9) C8-C9 1,3992 1,3992
16 R (8,13) C8-C13 1,4205 1,4206
17 R (9,10) C9-C10 1,3922 1,3922
18 R (9,41) C9-H41 1,0864 1,0863
19 R (10,11) C10-C11 1,4051 1,4051
20 R (10,42) C10-H42 1,0856 1,0856
21 R (11,12) C11-C12 1,3935 1,3934
22 R (11,43) C11-H43 1,0861 1,0861
23 R (12,13) C12-C13 1,3983 1,3983
24 R (12,44) C12-H44 1,0854 1,0854
25 R (14,15) C14-C15 1,5369 1,537
26 R (14,45) C14-H45 1,0953 1,0955
27 R (14,46) C14-H46 1,0956 1,0953
28 R (15,16) C15-C16 1,5325 1,5327
29 R (15,47) C15-H47 1,0971 1,097
30 R (15,48) C15-H48 1,0971 1,097
31 R (16,17) C16-C17 1,5222 1,5224
32 R (16,49) C16-H49 1,097 1,097
33 R (16,50) C16-H50 1,0971 1,0969
34 R (17,33) C17-O33 1,4272 1,4268
35 R (17,51) C17-H51 1,0994 1,0995
36 R (17,52) C17-H52 1,0993 1,0994
37 R (18,19) C18-C19 1,3939 1,3939
38 R (18,23) C18-C23 1,4006 1,401
39 R (18,53) C18-H53 1,083 1,083
40 R (19,20) C19-C20 1,3986 1,3987
41 R (19,54) C19-H54 1,0853 1,0855
109 EK Tablo 1: (Devamı)
42 R (20,21) C20-C21 1,4101 1,4078
43 R (20,24) C20-N24 1,4113 1,4319
44 R (21,22) C21-C22 1,3817 1,3854
45 R (21,55) C21-H55 1,0838 1,0836
46 R (22,23) C22-C23 1,409 1,4053
47 R (22,56) C22-H56 1,0852 1,0849
48 R (23,33) C23-O33 1,3613 1,3627
49 R (24,25) N24-N25 1,2633 1,2521
50 R (25,26) N25-C26 1,4161 1,4339
51 R (26,27) C26-C27 1,4058 1,403
52 R (26,31) C26-C31 1,4007 1,4005
53 R (27,28) C27-C28 1,3879 1,3914
54 R (27,57) C27-H57 1,0839 1,0846
55 R (28,29) C28-C29 1,4067 1,403
56 R (28,58) C28-H58 1,0877 1,0875
57 R (29,30) C29-C30 1,4009 1,4019
58 R (29,32) C29-C32 1,5119 1,5125
59 R (30,31) C30-C31 1,3923 1,3923
60 R (30,59) C30-H59 1,0872 1,0873
61 R (31,60) C31-H60 1,0855 1,0857
62 R (32,34) C32-C34 1,5425 1,5421
63 R (32,61) C32-H61 1,0972 1,0973
64 R (32,62) C32-H62 1,0975 1,0977
65 R (34,35) C34-C35 1,533 1,5329
66 R (34,63) C34-H63 1,0982 1,0982
67 R (34,64) C34-H64 1,0983 1,0983
68 R (35,36) C35-C36 1,5316 1,5316
69 R (35,65) C35-H65 1,0985 1,0986
70 R (35,66) C35-H66 1,0986 1,0986
71 R (36,67) C36-H67 1,0958 1,0958
72 R (36,68) C36-H68 1,0948 1,0948
73 R (36,69) C36-H69 1,0958 1,0958
110
EK Tablo 2: DFT/B3LYP/6-31G(d,p) metodu ile hesaplanan Azo-Bütil (Trans ve Cis) molekülün bağ açıları (°).
No Bağ Açıları (°) Sembolik bağ açısı gösterimi
DFT/B3LYP/6-31G(d,p)
Trans Cis
1 A (2,1,13) C2-N1-C13 108,5832 108,5817
2 A (2,1,14) C2-N1-C14 125,6164 125,526
3 A (13,1,14) C13-N1-C14 125,617 125,6949
4 A (1,2,3) N1-C2-C3 129,4396 129,4192
5 A (1,2,7) N1-C2-C7 109,0786 109,0929
6 A (3,2,7) C3-C2-C7 121,4811 121,4872
7 A (2,3,4) C2-C3-C4 117,7978 117,7972
8 A (2,3,37) C2-C3-H37 121,6667 121,6476
9 A (4,3,37) C4-C3-H37 120,5354 120,5551
10 A (3,4,5) C3-C4-C5 121,4158 121,4128
11 A (3,4,38) C3-C4-H38 119,1276 119,1316
12 A (5,4,38) C5-C4-H38 119,4565 119,4555
13 A (4,5,6) C4-C5-C6 120,597 120,5947
14 A (4,5,39) C4-C5-H39 119,5525 119,5565
15 A (6,5,39) C6-C5-H39 119,8504 119,8487
16 A (5,6,7) C5-C6-C7 119,2054 119,2099
17 A (5,6,40) C5-C6-H40 120,4317 120,4273
18 A (7,6,40) C7-C6-H40 120,3628 120,3627
19 A (2,7,6) C2-C7-C6 119,5018 119,497
20 A (2,7,8) C2-C7-C8 106,619 106,6121
21 A (6,7,8) C6-C7-C8 133,8792 133,8909
22 A (7,8,9) C7-C8-C9 133,8902 133,8731
23 A (7,8,13) C7-C8-C13 106,6203 106,6255
24 A (9,8,13) C9-C8-C13 119,4895 119,5014
25 A (8,9,10) C8-C9-C10 119,2024 119,2002
26 A (8,9,41) C8-C9-H41 120,3696 120,3623
27 A (10,9,41) C10-C9-H41 120,4279 120,4374
28 A (9,10,11) C9-C10-C11 120,6089 120,6028
29 A (9,10,42) C9-C10-H-H42 119,844 119,8511
30 A (11,10,42) C11-C10-H-H42 119,5471 119,546
31 A (10,11,12) C10-C11-C12 121,4081 121,4161
32 A (10,11,43) C10-C11-H43 119,4539 119,4523
33 A (12,11,43) C12-C11-H43 119,1378 119,1315
34 A (11,12,13) C11-C12-C13 117,7858 117,7875
35 A (11,12,44) C11-C12-H44 120,58 120,556
36 A (13,12,44) C13-C12-H44 121,6341 121,6564
37 A (1,13,8) N1-C13-C8 109,0875 109,0758
38 A (1,13,12) N1-C13-C12 129,4078 129,4325
39 A (8,13,12) C8-C13-C12 121,5041 121,4908
40 A (1,14,15) N1-C14-C15 113,4963 113,4466
41 A (1,14,45) N1-C14-H45 108,1106 108,1482
111 EK Tablo 2: (Devamı)
42 A (1,14,46) N1-C14-H46 108,2043 108,1703
43 A (15,14,45) C15-C14-H45 110,2001 110,2013
44 A (15,14,46) C15-C14-H46 110,2445 110,2571
45 A (45,14,46) H45-C14-H46 106,301 106,3389
46 A (14,15,16) C14-C15-C16 112,2085 112,2707
47 A (14,15,47) C14-C15-H47 108,6938 108,6866
48 A (14,15,48) C14-C15-H48 108,7553 108,7428
49 A (16,15,47) C16-C15-H47 110,2011 110,191
50 A (16,15,48) C16-C15-H48 110,2987 110,2619
51 A (47,15,48) H47-C15-H48 106,5006 106,502
52 A (15,16,17) C15-C16-C17 112,2842 112,1844
53 A (15,16,49) C15-C16-H49 110,276 110,3115
54 A (15,16,50) C15-C16-H50 110,3767 110,3656
55 A (17,16,49) C17-C16-H49 108,5192 108,5453
56 A (17,16,50) C17-C16-H50 108,5697 108,5992
57 A (49,16,50) H49-C16-H50 106,6278 106,6547
58 A (16,17,33) C16-C17-O33 107,5673 107,6392
59 A (16,17,51) C16-C17-H51 110,7447 110,6685
60 A (16,17,52) C16-C17-H52 110,7469 110,6647
61 A (33,17,51) O33-C17-H51 109,9618 110,0005
62 A (33,17,52) O33-C17-H52 110,0141 110,0742
63 A (51,17,52) H51-C17-H52 107,816 107,8044
64 A (19,18,23) C19-C18-C23 119,2425 119,392
65 A (19,18,53) C19-C18-H53 119,6006 119,435
66 A (23,18,53) C23-C18-H53 121,157 121,1545
67 A (18,19,20) C18-C19-C20 121,2462 121,219
68 A (18,19,54) C18-C19-H54 120,615 120,3367
69 A (20,19,54) C20-C19-H54 118,1388 118,4415
70 A (19,20,21) C19-C20-C21 119,0487 118,8905
71 A (19,20,24) C19-C20-N24 115,8532 115,7434
72 A (21,20,24) C21-C20-N24 125,0981 124,7416
73 A (20,21,22) C20-C21-C22 120,1551 120,1782
74 A (20,21,55) C20-C21-H55 118,7099 120,123
75 A (22,21,55) C22-C21-H55 121,135 119,6898
76 A (21,22,23) C21-C22-C23 120,43 120,5422
77 A (21,22,56) C21-C22-H56 121,3799 121,0741
78 A (23,22,56) C23-C22-H56 118,1901 118,3836
79 A (18,23,22) C18-C23-C22 119,8774 119,6542
80 A (18,23,33) C18-C23-O33 124,677 124,7136
81 A (22,23,33) C22-C23-O33 115,4456 115,6264
82 A (20,24,25) C20-N24-N25 114,9626 124,423
83 A (24,25,26) N24-N25-C26 114,7558 124,2797
84 A (25,26,27) N25-C26-C27 125,0163 122,8809
85 A (25,26,31) N25-C26-C31 115,7062 117,1033
86 A (27,26,31) C27-C26-C31 119,277 119,3105
112 EK Tablo 2: (Devamı)
87 A (26,27,28) C26-C27-C28 119,7727 119,8159
88 A (26,27,57) C26-C27-H57 118,7993 119,8568
89 A (28,27,57) C28-C27-H57 121,4273 120,3255
90 A (27,28,29) C27-C28-C29 121,4906 121,5144
91 A (27,28,58) C27-C28-H58 119,4132 119,1801
92 A (29,28,58) C29-C28-H58 119,0954 119,3042
93 A (28,29,30) C28-C29-C30 118,1449 117,9249
94 A (28,29,32) C28-C29-C32 120,774 120,9064
95 A (30,29,32) C30-C29-C32 121,0583 121,1212
96 A (29,30,31) C29-C30-C31 120,9093 121,205
97 A (29,30,59) C29-C30-H59 119,456 119,4039
98 A (31,30,59) C31-C30-H59 119,6341 119,3826
99 A (26,31,30) C26-C31-C30 120,4055 120,1384
100 A (26,31,60) C26-C31-H60 118,2398 118,8637
101 A (30,31,60) C30-C31-H60 121,354 120,9943
102 A (29,32,34) C29-C32-C34 113,1314 113,2954
103 A (29,32,61) C29-C32-H61 109,5581 109,5213
104 A (29,32,62) C29-C32-H62 109,5804 109,5383
105 A (34,32,61) C34-C32-H61 108,9661 108,9562
106 A (34,32,62) C34-C32-H62 108,8843 108,8915
107 A (61,32,62) H61-C32-H62 106,5017 106,4036
108 A (17,33,23) C17-O33-C23 118,9402 118,8269
109 A (32,34,35) C32-C34-C35 113,1328 113,1599
110 A (32,34,63) C32-C34-H63 109,0511 109,0691
111 A (32,34,64) C32-C34-H64 109,1008 109,0847
112 A (35,34,63) C35-C34-H63 109,6717 109,6789
113 A (35,34,64) C35-C34-H64 109,627 109,62
114 A (63,34,64) H63-C34-H64 106,0066 105,9735
115 A (34,35,36) C34-C35-C36 113,112 113,1183
116 A (34,35,65) C34-C35-H65 109,2387 109,2488
117 A (34,35,66) C34-C35-H66 109,2433 109,2391
118 A (36,35,65) C36-C35-H65 109,5109 109,5019
119 A (36,35,66) C36-C35-H66 109,5101 109,5099
120 A (65,35,66) H65-C35-H66 105,9764 105,9727
121 A (35,36,67) C35-C36-H67 111,2084 111,198
122 A (35,36,68) C35-C36-H68 111,4223 111,4491
123 A (35,36,69) C35-C36-H69 111,1934 111,1925
124 A (67,36,68) H67-C36-H68 107,6683 107,6652
125 A (67,36,69) H67-C36-H69 107,4846 107,4771
126 A (68,36,69) H68-C36-H69 107,6738 107,6678
113
EK Tablo 3: DFT/B3LYP/6-31G(d,p) metodu ile hesaplanan Azo-Bütil (Trans ve Cis) molekülün dihedral bağ açıları (°).
No Dihedral açılar (°) Sembolik dihedral açı gösterimi (°)
DFT/B3LYP/6-31 (d,p)
Trans Cis
1 D (13,1,2,3) C13-N1-C2-C3 179,2485 179,215
2 D (13,1,2,7) C13-N1-C2-C7 -1,071 -1,0887
3 D (14,1,2,3) C14-N1-C2-C3 3,9575 4,0938
4 D (14,1,2,7) C14-N1-C2-C7 -176,362 -176,21
5 D (2,1,13,8) C2-N1-C13-C8 1,0667 1,0932
6 D (2,1,13,12) C2-N1-C13-C12 -179,234 -179,254
7 D (14,1,13,8) C14-N1-C13-C8 176,3576 176,204
8 D (14,1,13,12) C14-N1-C13-C12 -3,9431 -4,1427
9 D (2,1,14,15) C2-C14-C15 88,2211 86,5472
10 D (2,1,14,45) C2-N1-C14-H45 -34,3487 -36,0182
11 D (2,1,14,46) C2-N1-C14-H46 -149,084 -150,8
12 D (13,1,14,15) C13-N1-C14-C15 -86,2861 -87,756
13 D (13,1,14,45) C13-N1-C14-H45 151,1441 149,6785
14 D (13,1,14,46) C13-N1-C14-H46 36,4085 34,8967
15 D (1,2,3,4) N1-C2-C3-C4 179,2585 179,2693
16 D (1,2,3,37) N1-C2-C3-H37 -0,8504 -0,8455
17 D (7,2,3,4) C7-C2-C3-C4 -0,3874 -0,3942
18 D (7,2,3,37) C7-C2-C3-H37 179,5037 179,491
19 D (1,2,7,6) N1-C2-C7-C6 -179,323 -179,307
20 D (1,2,7,8) N1-C2-C7-C8 0,6566 0,6586
21 D (3,2,7,6) C3-C2-C7-C6 0,3879 0,4177
22 D (3,2,7,8) C3-C2-C7-C8 -179,633 -179,617
23 D (2,3,4,5) C2-C3-C4-C5 0,1884 0,184
24 D (2,3,4,38) C2-C3-C4-H38 -179,958 -179,966
25 D (37,3,4,5) H37-C3-C4-C5 -179,704 -179,703
26 D (37,3,4,38) H37-C3-C4-H38 0,1498 0,1478
27 D (3,4,5,6) C3-C4-C5-C6 0,0111 0,0038
28 D (3,4,5,39) C3-C4-C5-H39 179,9299 179,9236
29 D (38,4,5,6) H38-C4-C5-C6 -179,842 -179,846
30 D (38,4,5,39) H3845-H39 0,0766 0,0737
31 D (4,5,6,7) C4-C5-C6-C7 -0,0169 0,0133
32 D (4,5,6,40) C4-C5-C6-H40 179,8852 179,9263
33 D (39,5,6,7) H39-C5-C6-C7 -179,935 -179,906
34 D (39,5,6,40) H39-C5-C6-H40 -0,0332 0,0067
35 D (5,6,7,2) C5-C6-C7-C2 -0,1767 -0,2176
36 D (5,6,7,8) C5-C6-C7-C8 179,8508 179,8279
37 D (40,6,7,2) H40-C6-C7-C2 179,9211 179,8694
38 D (40,6,7,8) H40-C6-C7-C8 -0,0514 -0,0852
39 D (2,7,8,9) C2-C7-C8-C9 -179,959 -179,947
40 D (2,7,8,13) C2-C7-C8-C13 -0,0068 0,0072
41 D (6,7,8,9) C6-C7-C8-C9 0,016 0,0119
114 EK Tablo 3: (Devamı)
42 D (6,7,8,13) C6-C7-C8-C13 179,9682 179,9659
43 D (7,8,9,10) C7-C8-C9-C10 -179,841 -179,868
44 D (7,8,9,41) C7-C8-C9-H41 0,0827 0,0483
45 D (13,8,9,10) C13-C8-C9-C10 0,2119 0,1826
46 D (13,8,9,41) C13-C8-C9-H41 -179,865 -179,901
47 D (7,8,13,1) C7-C8-C13-N1 -0,6455 -0,6703
48 D (7,8,13,12) C7-C8-C13-C12 179,6271 179,6436
49 D (9,8,13,1) C9-C8-C13-N1 179,315 179,2915
50 D (9,8,13,12) C9-C8-C13-C12 -0,4125 -0,3945
51 D (8,9,10,11) C8-C9-C10-C11 -0,0133 0,0177
52 D (8,9,10,42) C8-C9-C10-H-H42 179,9168 179,9296
53 D (41,9,10,11) H419-C10-C11 -179,937 -179,899
54 D (41,9,10,42) H419-C10-H-H42 -0,0067 0,0134
55 D (9,10,11,12) C9-C10-C11-C12 0,0026 -0,0184
56 D (9,10,11,43) C9-C10-C11-H43 179,8459 179,831
57 D (42,10,11,12) H42-C10-C11-C12 -179,928 -179,931
58 D (42,10,11,43) H42-C10-C11-H43 -0,0844 -0,0812
59 D (10,11,12,13) C10-C11-C12-C13 -0,1907 -0,1817
60 D (10,11,12,44) C10-C11-C12-H44 179,7065 179,7063 61 D (43,11,12,13) H43-C11-C12-C13 179,9656 179,9684
62 D (43,11,12,44) H43-C11-C12-H44 -0,1372 -0,1435
63 D (11,12,13,1) C11-C12-C13-N1 -179,271 -179,228
64 D (11,12,13,8) C11-C12-C13-C8 0,3952 0,3876
65 D (44,12,13,1) H44-C12-C13-N1 0,8326 0,885
66 D (44,12,13,8) H44-C12-C13-C8 -179,501 -179,499
67 D (1,14,15,16) N1-C14-C15-C16 -178,974 -179,432
68 D (1,14,15,47) N1-C14-C15-H47 -56,8398 -57,275
69 D (1,14,15,48) N1-C14-C15-H48 58,7262 58,2822
70 D (45,14,15,16) H45-C14-C15-C16 -57,566 -58,0095
71 D (45,14,15,47) H45-C14-C15-H47 64,5679 64,1476
72 D (45,14,15,48) H45-C14-C15-H48 -179,866 179,7047
73 D (46,14,15,16) H46-C14-C15-C16 59,4648 59,0759
74 D (46,14,15,47) H46-C14-C15-H47 -178,401 -178,767 75 D (46,14,15,48) H46-C14-C15-H48 -62,8354 -63,2099 76 D (14,15,16,17) C14-C15-C16-C17 -179,625 179,8648
77 D (14,15,16,49) C14-C15-C16-H49 59,2213 58,7209
78 D (14,15,16,50) C14-C15-C16-H50 -58,3364 -58,8846
79 D (47,15,16,17) H47-C15-C16-C17 59,1025 58,5665
80 D (47,15,16,49) H47-C15-C16-H49 -62,0509 -62,5773 81 D (47,15,16,50) H47-C15-C16-H50 -179,609 179,8171 82 D (48,15,16,17) H48-C15-C16-C17 -58,206 -58,7153 83 D (48,15,16,49) H48-C15-C16-H49 -179,359 -179,859
84 D (48,15,16,50) H48-C15-C16-H50 63,083 62,5352
85 D (15,16,17,33) C15-C16-C17-O33 -179,349 -179,413 86 D (15,16,17,51) C15-C16-C17-H51 -59,1612 -59,1779
115 EK Tablo 3: (Devamı)
87 D (15,16,17,52) C15-C16-C17-H52 60,3988 60,265
88 D (49,16,17,33) H49-C16-C17-O33 -57,1918 -57,2581
89 D (49,16,17,51) H49-C16-C17-H51 62,9956 62,9766
90 D (49,16,17,52) H49-C16-C17-H52 -177,444 -177,581
91 D (50,16,17,33) H50-C16-C17-O33 58,3321 58,3272
92 D (50,16,17,51) H50-C16-C17-H51 178,5195 178,5618 93 D (50,16,17,52) H50-C16-C17-H52 -61,9205 -61,9953 94 D (16,17,33,23) C16-C17-O33-C23 179,4734 179,4097
95 D (51,17,33,23) H51-C17-O33-C23 58,7916 58,7539
96 D (52,17,33,23) H52-C17-O33-C23 -59,8115 -59,8958
97 D (23,18,19,20) C23-C18-C19-C20 0,0526 3,2213
98 D (23,18,19,54) C23-C18-C19-H54 179,9921 -177,391 99 D (53,18,19,20) H53-C18-C19-C20 -179,954 -178,326
100 D (53,18,19,54) H53-C18-C19-H54 -0,014 1,0612
101 D (19,18,23,22) C19-C18-C23-C22 0,0253 -0,2087
102 D (19,18,23,33) C19-C18-C23-O33 -179,972 178,8759 103 D (53,18,23,22) H53-C18-C23-C22 -179,968 -178,634
104 D (53,18,23,33) H53-C18-C23-O33 0,034 0,4509
105 D (18,19,20,21) C18-C19-C20-C21 -0,0874 -4,0614 106 D (18,19,20,24) C18-C19-C20-N24 179,8615 -175,435 107 D (54,19,20,21) H54-C19-C20-C21 179,9716 176,5398
108 D (54,19,20,24) H54-C19-C20-N24 -0,0795 5,1664
109 D (19,20,21,22) C19-C20-C21-C22 0,044 1,8981
110 D (19,20,21,55) C19-C20-C21-H55 -179,991 -177,008 111 D (24,20,21,22) N24-C20-C21-C22 -179,9 172,4346
112 D (24,20,21,55) N24-C20-C21-H55 0,0648 -6,4712
113 D (19,20,24,25) C19-C20-N24-N25 -179,6 -146,598
114 D (21,20,24,25) C21-C20-N24-N25 0,3453 42,598
115 D (20,21,22,23) C20-C21-C22-C23 0,0328 1,048
116 D (20,21,22,56) C20-C21-C22-H56 179,9816 -179,06 117 D (55,21,22,23) H55-C21-C22-C23 -179,931 179,9586
118 D (55,21,22,56) H55-C21-C22-H56 0,0179 -0,1492
119 D (21,22,23,18) C21-C22-C23-C18 -0,068 -1,9078
120 D (21,22,23,33) C21-C22-C23-O33 179,9298 178,9267 121 D (56,22,23,18) H56-C22-C23-C18 179,9816 178,1971 122 D (56,22,23,33) H56-C22-C23-O33 -0,0206 -0,9684
123 D (18,23,33,17) C18-C23-O33-C17 0,7777 0,9236
124 D (22,23,33,17) C22-C23-O33-C17 -179,22 -179,959 125 D (20,24,25,26) C20-N24-N25-C26 179,9998 10,6079
126 D (24,25,26,27) N24-N25-C26-C27 0,3741 51,5308
127 D (24,25,26,31) N24-N25-C26-C31 -179,375 -138,173 128 D (25,26,27,28) N25-C26-C27-C28 -179,735 171,8262 129 D (25,26,27,57) N25-C26-C27-H57 -0,0431 -7,6852
130 D (31,26,27,28) C31-C26-C27-C28 0,0059 1,7345
131 D (31,26,27,57) C31-C26-C27-H57 179,6974 -177,777
116 EK Tablo 3: (Devamı)
132 D (25,26,31,30) N25-C26-C31-C30 179,7357 -174,176
133 D (25,26,31,60) N25-C26-C31-H60 0,0424 6,501
134 D (27,26,31,30) C27-C26-C31-C30 -0,0285 -3,5186 135 D (27,26,31,60) C27-C26-C31-H60 -179,722 177,1588
136 D (26,27,28,29) C26-C27-C28-C29 -0,0149 0,7298
137 D (26,27,28,58) C26-C27-C28-H58 179,6657 -179,681 138 D (57,27,28,29) H57-C27-C28-C29 -179,698 -179,761 139 D (57,27,28,58) H57-C27-C28-H58 -0,0175 -0,1716
140 D (27,28,29,30) C27-C28-C29-C30 0,0452 -1,3863
141 D (27,28,29,32) C27-C28-C29-C32 -178,236 -178,908 142 D (58,28,29,30) H58-C28-C29-C30 -179,636 179,0248
143 D (58,28,29,32) H58-C28-C29-C32 2,0823 1,5031
144 D (28,29,30,31) C28-C29-C30-C31 -0,0677 -0,428
145 D (28,29,30,59) C28-C29-C30-H59 179,658 -179,364 146 D (32,29,30,31) C32-C29-C30-C31 178,2084 177,0881 147 D (32,29,30,59) C32-C29-C30-H59 -2,0658 -1,8483 148 D (28,29,32,34) C28-C29-C32-C34 86,2277 85,6369 149 D (28,29,32,61) C28-C29-C32-H61 -151,981 -152,499 150 D (28,29,32,62) C28-C29-C32-H62 -35,4745 -36,156 151 D (30,29,32,34) C30-C29-C32-C34 -92,0032 -91,8051 152 D (30,29,32,61) C30-C29-C32-H61 29,7878 30,0587 153 D (30,29,32,62) C30-C29-C32-H62 146,2946 146,4019
154 D (29,30,31,26) C29-C30-C31-C26 0,0605 2,8893
155 D (29,30,31,60) C29-C30-C31-H60 179,7441 -177,803 156 D (59,30,31,26) H59-C30-C31-C26 -179,665 -178,174
157 D (59,30,31,60) H59-C30-C31-H60 0,0188 1,1338
158 D (29,32,34,35) C29-C32-C34-C35 179,9447 -179,899
159 D (29,32,34,63) C29-C32-C34-H63 57,6142 57,73
160 D (29,32,34,64) C29-C32-C34-H64 -57,7461 -57,5919
161 D (61,32,34,35) H61-C32-C34-C35 57,822 57,9221
162 D (61,32,34,63) H61-C32-C34-H63 -64,5085 -64,4491 163 D (61,32,34,64) H61-C32-C34-H64 -179,869 -179,771 164 D (62,32,34,35) H62-C32-C34-C35 -57,9629 -57,7447 165 D (62,32,34,63) H62-C32-C34-H63 179,7066 179,8841 166 D (62,32,34,64) H62-C32-C34-H64 64,3463 64,5622 167 D (32,34,35,36) C32-C34-C35-C36 179,9338 179,8303 168 D (32,34,35,65) C32-C34-C35-H65 -57,8202 -57,9236
169 D (32,34,35,66) C32-C34-C35-H66 57,6856 57,581
170 D (63,34,35,36) H63-C34-C35-C36 -58,0825 -58,1391
171 D (63,34,35,65) H63-C34-C35-H65 64,1635 64,107
172 D (63,34,35,66) H63-C34-C35-H66 179,6692 179,6116 173 D (64,34,35,36) H64-C34-C35-C36 57,9188 57,8224 174 D (64,34,35,65) H64-C34-C35-H65 -179,835 -179,932 175 D (64,34,35,66) H64-C34-C35-H66 -64,3295 -64,4269 176 D (34,35,36,67) C34-C35-C36-H67 59,9836 59,8474
117 EK Tablo 3: (Devamı)
177 D (34,35,36,68) C34-C35-C36-H68 -179,887 179,9844 178 D (34,35,36,69) C34-C35-C36-H69 -59,7597 -59,8789 179 D (65,35,36,67) H65-C35-C36-H67 -62,1101 -62,2572 180 D (65,35,36,68) H65-C35-C36-H68 58,0198 57,8798 181 D (65,35,36,69) H65-C35-C36-H69 178,1465 178,0165 182 D (66,35,36,67) H66-C35-C36-H67 -177,917 -178,055 183 D (66,35,36,68) H66-C35-C36-H68 -57,7874 -57,9176
184 D (66,35,36,69) H66-C35-C36-H69 62,3394 62,219
EK Tablo 4: DFT/B3LYP/6-31G(d,p) metodu ile hesaplanan Azo-CF3 (Trans ve Cis) molekülün dihedral bağ uzunluğu (Å).
No Bağ uzunluğu (Å) Sembolik bağ uzunluğu gösterimi
DFT/B3LYP/6-31G(d,p)
Trans Cis
1 R (1,2) N1-C2 1,3922 1,3921
2 R (1,13) N1-C13 1,3922 1,3923
3 R (1,14) N1-C14 1,4506 1,4506
4 R (2,3) C2-C3 1,3983 1,3982
5 R (2,7) C2-C7 1,4205 1,4205
6 R (3,4) C3-C4 1,3935 1,3935
7 R (3,37) C3-H37 1,0854 1,0855
8 R (4,5) C4-C5 1,405 1,4051
9 R (4,38) C4-H38 1,0861 1,0861
10 R (5,6) C5-C6 1,3922 1,3922
11 R (5,39) C5-H39 1,0855 1,0856
12 R (6,7) C6-C7 1,3992 1,3992
13 R (6,40) C6-H40 1,0863 1,0863
14 R (7,8) C7-C8 1,4481 1,4482
15 R (8,9) C8-C9 1,3992 1,3992
16 R (8,13) C8-C13 1,4205 1,4205
17 R (9,10) C9-C10 1,3922 1,3921
18 R (9,41) C9-H41 1,0863 1,0863
19 R (10,11) C10-C11 1,405 1,4051
20 R (10,42) C10-H42 1,0855 1,0855
21 R (11,12) C11-C12 1,3935 1,3935
22 R (11,43) C11-H43 1,0861 1,0861
23 R (12,13) C12-C13 1,3983 1,3983
24 R (12,44) C12-H44 1,0854 1,0854
25 R (14,15) C14-C15 1,5372 1,5372
26 R (14,45) C14-H45 1,0955 1,0952
27 R (14,46) C14-H46 1,0954 1,0956
28 R (15,16) C15-C16 1,5328 1,5327
29 R (15,47) C15-H47 1,097 1,0971
30 R (15,48) C15-H48 1,097 1,097
118 EK Tablo 4: (Devamıı)
31 R (16,17) C16-C17 1,5221 1,5221
32 R (16,49) C16-H49 1,0969 1,0969
33 R (16,50) C16-H50 1,0969 1,097
34 R (17,33) C17-O33 1,429 1,429
35 R (17,51) C17-H51 1,099 1,0992
36 R (17,52) C17-H52 1,099 1,0991
37 R (18,19) C18-C19 1,3931 1,3925
38 R (18,23) C18-C23 1,4015 1,4019
39 R (18,53) C18-H53 1,0829 1,0829
40 R (19,20) C19-C20 1,3995 1,4002
41 R (19,54) C19-H54 1,0853 1,0853
42 R (20,21) C20-C21 1,4109 1,409
43 R (20,24) C20-N24 1,4083 1,4283
44 R (21,22) C21-C22 1,3806 1,3845
45 R (21,55) C21-H55 1,0837 1,0831
46 R (22,23) C22-C23 1,4101 1,4063
47 R (22,56) C22-H56 1,0851 1,0848
48 R (23,33) C23-O33 1,3583 1,3591
49 R (24,25) N24-N25 1,2634 1,2516
50 R (25,26) N25-C26 1,4183 1,4316
51 R (26,27) C26-C27 1,406 1,404
52 R (26,31) C26-C31 1,4007 1,4012
53 R (27,28) C27-C28 1,3874 1,3897
54 R (27,57) C27-H57 1,0834 1,0844
55 R (28,29) C28-C29 1,4021 1,3991
56 R (28,58) C28-H58 1,085 1,0849
57 R (29,30) C29-C30 1,3963 1,3976
58 R (29,32) C29-C32 1,5041 1,5029
59 R (30,31) C30-C31 1,3917 1,3913
60 R (30,59) C30-H59 1,0841 1,0843
61 R (31,60) C31-H60 1,0849 1,0851
62 R (32,34) C32-F34 1,3516 1,3517
63 R (32,35) C32-F35 1,3524 1,3532
64 R (32,36) C32-F36 1,3546 1,3543
119
EK Tablo 5: DFT/B3LYP/6-31G(d,p) metodu ile hesaplanan Azo-CF3 (Trans ve Cis) molekülün bağ açıları (°).
No Bağ Açıları (°) Sembolik bağ açısı gösterimi
DFT/B3LYP/6-31G(d,p)
Trans Cis
1 A (2,1,13) C2-N1-C13 108,5912 108,6002
2 A (2,1,14) C2-N1-C14 125,6359 125,5258
3 A (13,1,14) C13-N1-C14 125,6188 125,7191
4 A (1,2,3) N1-C2-C3 129,4351 129,3999
5 A (1,2,7) N1-C2-C7 109,0716 109,078
6 A (3,2,7) C3-C2-C7 121,4925 121,5215
7 A (2,3,4) C2-C3-C4 117,7876 117,7742
8 A (2,3,37) C2-C3-37 121,6643 121,6505
9 A (4,3,37) C4-C3-37 120,5481 120,5752
10 A (3,4,5) C3-C4-C5 121,416 121,407
11 A (3,4,38) C3-C4-38 119,1322 119,1437
12 A (5,4,38) C5-C4-38 119,4517 119,4492
13 A (4,5,6) C4-C5-C6 120,6012 120,6164
14 A (4,5,39) C4-C5-39 119,5469 119,5406
15 A (6,5,39) C6-C5-39 119,8518 119,8429
16 A (5,6,7) C5-C6-C7 119,1988 119,1939
17 A (5,6,40) C5-C6-40 120,4391 120,4434
18 A (7,6,40) C7-C6-40 120,362 120,3626
19 A (2,7,6) C2-C7-C6 119,5028 119,486
20 A (2,7,8) C2-C7-C8 106,627 106,6184
21 A (6,7,8) C6-C7-C8 133,8702 133,8956
22 A (7,8,9) C7-C8-C9 133,8738 133,8676
23 A (7,8,13) C7-C8-13 106,6266 106,6344
24 A (9,8,13) C9-C8-13 119,4996 119,4979
25 A (8,9,10) C8-C9-C10 119,1994 119,1982
26 A (8,9,41) C8-C9-41 120,3637 120,3704
27 A (10,9,41) C10-C9-41 120,4369 120,4314
28 A (9,10,11) C9-C10-11 120,6034 120,6055
29 A (9,10,42) C9-C10-H42 119,8501 119,8513
30 A (11,10,42) C11-C10-H42 119,5465 119,5432
31 A (10,11,12) C10-C11-C12 121,4136 121,4147
32 A (10,11,43) C10-C11-H43 119,4521 119,4534
33 A (12,11,43) C12-C11-CH43 119,1342 119,1318
34 A (11,12,13) C11-C12-C13 117,7865 117,7842
35 A (11,12,44) C11-C12-H44 120,5549 120,5652
36 A (13,12,44) C13-C12-H44 121,6585 121,6506
37 A (1,13,8) N1-C13-C8 109,0733 109,0582
38 A (1,13,12) N1-C13-C12 129,4294 129,4426
39 A (8,13,12) C8-C13-C12 121,4964 121,4982
40 A (1,14,15) N1-C14-C15 113,5441 113,5083
41 A (1,14,45) N1-C14-H45 108,1857 108,1776
120 EK Tablo 5: (Devamıı)
42 A (1,14,46) N1-C14-H46 108,1832 108,1734
43 A (15,14,45) C15-C14-H45 110,1619 110,2375
44 A (15,14,46) C15-C14-H46 110,1639 110,1481
45 A (45,14,46) H45-C14-H46 106,3191 106,3136
46 A (14,15,16) C14-C15-C16 112,081 112,1149
47 A (14,15,47) C14-C15-H47 108,7611 108,7684
48 A (14,15,48) C14-C15-H48 108,7619 108,7046
49 A (16,15,47) C16-C15-H47 110,268 110,3198
50 A (16,15,48) C16-C15-H48 110,27 110,2211
51 A (47,15,48) H47-C15-H48 106,5243 106,5356
52 A (15,16,17) C15-C16-C17 112,2953 112,312
53 A (15,16,49) C15-C16-H49 110,3076 110,3589
54 A (15,16,50) C15-C16-H50 110,3062 110,2737
55 A (17,16,49) C17-C16-H49 108,5484 108,5828
56 A (17,16,50) C17-C16-H50 108,5534 108,4786
57 A (49,16,50) H49-C16-H50 106,6438 106,6471
58 A (16,17,33) C16-C17-O33 107,5005 107,481
59 A (16,17,51) C16-C17-H51 110,795 110,8136
60 A (16,17,52) C16-C17-H52 110,7996 110,7557
61 A (33,17,51) O33-C17-H51 109,9112 109,9562
62 A (33,17,52) O33-C17-H52 109,9128 109,9338
63 A (51,17,52) H51-C17-H52 107,9284 107,9086
64 A (19,18,23) C19-C18-C23 119,1862 119,3217
65 A (19,18,53) C19-C18-H53 119,6807 119,5174
66 A (23,18,53) C23-C18-H53 121,1332 121,1428
67 A (18,19,20) C18-C19-C20 121,1981 121,3044
68 A (18,19,54) C18-C19-H54 120,6375 120,4303
69 A (20,19,54) C20-C19-H54 118,1644 118,2618
70 A (19,20,21) C19-C20-C21 119,168 118,8526
71 A (19,20,24) C19-C20-N24 115,8416 114,8981
72 A (21,20,24) C21-C20-N24 124,9904 125,7682
73 A (20,21,22) C20-C21-C22 120,0704 120,1299
74 A (20,21,55) C20-C21-H55 118,8005 120,4034
75 A (22,21,55) C22-C21-H55 121,1291 119,4476
76 A (21,22,23) C21-C22-C23 120,4238 120,5868
77 A (21,22,56) C21-C22-H56 121,4285 121,0675
78 A (23,22,56) C23-C22-H56 118,1477 118,3457
79 A (18,23,22) C18-C23-C22 119,9535 119,6791
80 A (18,23,33) C18-C23-O33 124,6981 124,7695
81 A (22,23,33) C22-C23-O33 115,3484 115,5441
82 A (20,24,25) C20-N24-N25 115,0939 124,6408
83 A (24,25,26) N24-N25-C26 114,4582 124,551
84 A (25,26,27) N25-C26-C27 124,8751 121,7844
85 A (25,26,31) N25-C26-C31 115,42 117,6754
86 A (27,26,31) C27-C26-C31 119,7048 119,7677
121 EK Tablo 5: (Devamıı)
87 A (26,27,28) C26-C27-C28 119,7936 119,8494
88 A (26,27,57) C26-C27-H57 118,8783 119,771
89 A (28,27,57) C28-C27-H57 121,3278 120,3791
90 A (27,28,29) C27-C28-C29 120,2368 120,2652
91 A (27,28,58) C27-C28-H58 120,1735 119,9776
92 A (29,28,58) C29-C28-H58 119,5879 119,7531
93 A (28,29,30) C28-C29-C30 120,1736 119,9219
94 A (28,29,32) C28-C29-C32 119,626 119,5894
95 A (30,29,32) C30-C29-C32 120,1508 120,4117
96 A (29,30,31) C29-C30-C31 119,6487 120,0222
97 A (29,30,59) C29-C30-H59 119,8829 119,8002
98 A (31,30,59) C31-C30-H59 120,4667 120,1751
99 A (26,31,30) C26-C31-C30 120,4425 120,102
100 A (26,31,60) C26-C31-H60 118,2999 119,0483
101 A (30,31,60) C30-C31-H60 121,2575 120,8481
102 A (29,32,34) C29-C32-F34 112,0152 112,0079
103 A (29,32,35) C29-C32-F35 111,8041 111,678
104 A (29,32,36) C29-C32-F36 111,669 111,8793
105 A (34,32,35) F34-C32-F35 107,4934 107,4876
106 A (34,32,36) F34-C32-F36 106,8638 106,88
107 A (35,32,36) F35-C32-F36 106,6799 106,5873
108 A (17,33,23) C17-O33-C23 119,1462 119,1207
EK Tablo 6: DFT/B3LYP/6-31G(d,p) metodu ile hesaplanan Azo-CF3 (Trans ve Cis) molekülün dihedral bağ açıları (°).
No Dihedral açılar (°) Sembolik dihedral açı gösterimi (°)
DFT/B3LYP/6-31G(d,p)
Trans Cis
1 D (13,1,2,3) C13-N1-C2-C3 -179,315 -179,255
2 D (13,1,2,7) C13-N1-C2-C7 1,013 1,0216
3 D (14,1,2,3) C14-N1-C2-C3 -3,6306 -3,5756
4 D (14,1,2,7) C14-N1-C2-C7 176,6974 176,7014
5 D (2,1,13,8) C2-N1-C13-C8 -1,0114 -1,0446
6 D (2,1,13,12) C2-N1-C13-C12 179,3201 179,317
7 D (14,1,13,8) C14-N1-C13-C8 -176,697 -176,714
8 D (14,1,13,12) C14-N1-C13-C12 3,6348 3,6478
9 D (2,1,14,15) C2-N1-C14-C15 -87,6073 -86,5896
10 D (2,1,14,45) C2-N1-C14-H45 149,7853 150,7361
11 D (2,1,14,46) C2-N1-C14-H46 35,0008 35,9673
12 D (13,1,14,15) C13-N1-C14-C15 87,3592 88,3654
13 D (13,1,14,45) C13-N1-C14-H45 -35,2482 -34,309
14 D (13,1,14,46) C13-N1-C14-H46 -150,033 -149,078
15 D (1,2,3,4) N1-C2-C3-C4 -179,254 -179,326
16 D (1,2,3,37) N1-C2-C3-H37 0,8402 0,7711
17 D (7,2,3,4) C7-C2-C3-C4 0,3829 0,3668
122 EK Tablo 6: (Devamı)
18 D (7,2,3,37) C7-C2-C3-H37 -179,523 -179,536
19 D (1,2,7,6) N1-C2-C7-C6 179,3193 179,3663
20 D (1,2,7,8) N1-C2-C7-C8 -0,6185 -0,5998
21 D (3,2,7,6) C3-C2-C7-C6 -0,3836 -0,3826
22 D (3,2,7,8) C3-C2-C7-C8 179,6786 179,6512
23 D (2,3,4,5) C2-C3-C4-C5 -0,1907 -0,1764
24 D (2,3,4,38) C2-C3-C4-H38 179,9494 179,9655
25 D (37,3,4,5) H37-C3-C4-C5 179,7167 179,7274
26 D (37,3,4,38) H37-C3-C4-H38 -0,1432 -0,1307
27 D (3,4,5,6) C3-C4-C5-C6 -0,0018 0,0012
28 D (3,4,5,39) C3-C4-C5-H39 -179,934 -179,929
29 D (38,4,5,6) H38-C4-C5-C6 179,8576 179,8589
30 D (38,4,5,39) H38-C4-C5-H39 -0,0746 -0,0712
31 D (4,5,6,7) C4-C5-C6-C7 0,0077 -0,011
32 D (4,5,6,40) C4-C5-C6-H40 -179,926 -179,923
33 D (39,5,6,7) H39-C5-C6-C7 179,9397 179,9189
34 D (39,5,6,40) H39-C5-C6-H40 0,0058 0,0073
35 D (5,6,7,2) C5-C6-C7-C2 0,1792 0,1957
36 D (5,6,7,8) C5-C6-C7-C8 -179,903 -179,849
37 D (40,6,7,2) H40-C6-C7-C2 -179,887 -179,893
38 D (40,6,7,8) H40-C6-C7-C8 0,0306 0,0624
39 D (2,7,8,9) C2-C7-C8-C9 179,9258 179,8546
40 D (2,7,8,13) C2-C7-C8-C13 0,0024 -0,0356
41 D (6,7,8,9) C6-C7-C8-C9 0,0009 -0,1045
42 D (6,7,8,13) C6-C7-C8-C13 -179,923 -179,995
43 D (7,8,9,10) C7-C8-C9-C10 179,9069 179,9294
44 D (7,8,9,41) C7-C8-C9-H41 -0,03 -0,0116
45 D (13,8,9,10) C13-C8-C9-C10 -0,1775 -0,1914
46 D (13,8,9,41) C13-C8-C9-H41 179,8857 179,8676
47 D (7,8,13,1) C7-C8-C13-N1 0,6145 0,6585
48 D (7,8,13,12) C7-C8-C13-C12 -179,686 -179,669
49 D (9,8,13,1) C9-C8-C13-N1 -179,322 -179,251
50 D (9,8,13,12) C9-C8-C13-C12 0,3776 0,4219
51 D (8,9,10,11) C8-C9-C10-C11 -0,0052 -0,0215
52 D (8,9,10,42) C8-C9-C10-H42 -179,939 -179,957
53 D (41,9,10,11) H41-C9-C10-C11 179,9316 179,9195
54 D (41,9,10,42) H41-C9-C10-H42 -0,0023 -0,0157
55 D (9,10,11,12) C9-C10-C11-C12 -0,0009 0,0169
56 D (9,10,11,43) C9-C10-C11-H43 -179,86 -179,862
57 D (42,10,11,12) H42-C10-C11-C12 179,9332 179,9524
58 D (42,10,11,43) H42-C10-C11-H43 0,0738 0,0737
59 D (10,11,12,13) C10-C11-C12-C13 0,1894 0,2009
60 D (10,11,12,44) C10-C11-C12-H44 -179,72 -179,711 61 D (43,11,12,13) H43-C11-C12-C13 -179,951 -179,92
62 D (43,11,12,44) H43-C11-C12-H44 0,1403 0,1678
123 EK Tablo 6: (Devamı)
63 D (11,12,13,1) C11-C12-C13-N1 179,2552 179,1795
64 D (11,12,13,8) C11-C12-C13-C8 -0,3773 -0,4197
65 D (44,12,13,1) H44-C12-C13-N1 -0,8369 -0,9094
66 D (44,12,13,8) H44-C12-C13-C8 179,5306 179,4914
67 D (1,14,15,16) N1-C14-C15-C16 179,9599 179,2879
68 D (1,14,15,47) N1-C14-C15-H47 -57,8587 -58,4378
69 D (1,14,15,48) N1-C14-C15-H48 57,7752 57,1826
70 D (45,14,15,16) H45-C14-C15-C16 -58,53 -59,1817
71 D (45,14,15,47) H45-C14-C15-H47 63,6514 63,0926
72 D (45,14,15,48) H45-C14-C15-H48 179,2853 178,713
73 D (46,14,15,16) H46-C14-C15-C16 58,4515 57,8289
74 D (46,14,15,47) H46-C14-C15-H47 -179,367 -179,897 75 D (46,14,15,48) H46-C14-C15-H48 -63,7331 -64,2764 76 D (14,15,16,17) C14-C15-C16-C17 179,9393 -179,623
77 D (14,15,16,49) C14-C15-C16-H49 58,7188 59,0652
78 D (14,15,16,50) C14-C15-C16-H50 -58,8348 -58,5039
79 D (47,15,16,17) H47-C15-C16-C17 58,6209 58,9902
80 D (47,15,16,49) H47-C15-C16-H49 -62,5996 -62,3219 81 D (47,15,16,50) H47-C15-C16-H50 179,8468 -179,891 82 D (48,15,16,17) H48-C15-C16-C17 -58,7398 -58,3861 83 D (48,15,16,49) H48-C15-C16-H49 -179,96 -179,698
84 D (48,15,16,50) H48-C15-C16-H50 62,4862 62,7328
85 D (15,16,17,33) C15-C16-C17-O33 180,0007 179,5205 86 D (15,16,17,51) C15-C16-C17-H51 -59,8857 -60,3122
87 D (15,16,17,52) C15-C16-C17-H52 59,8823 59,4144
88 D (49,16,17,33) H49-C16-C17-O33 -57,775 -58,1554
89 D (49,16,17,51) H49-C16-C17-H51 62,3386 62,0119
90 D (49,16,17,52) H49-C16-C17-H52 -177,893 -178,262
91 D (50,16,17,33) H50-C16-C17-O33 57,7746 57,3766
92 D (50,16,17,51) H50-C16-C17-H51 177,8882 177,5439 93 D (50,16,17,52) H50-C16-C17-H52 -62,3437 -62,7295 94 D (16,17,33,23) C16-C17-O33-C23 179,9482 -179,88
95 D (51,17,33,23) H51-C17-O33-C23 59,2756 59,4109
96 D (52,17,33,23) H52-C17-O33-C23 -59,3726 -59,2534
97 D (23,18,19,20) C23-C18-C19-C20 0,0056 3,1907
98 D (23,18,19,54) C23-C18-C19-H54 -179,999 -177,491 99 D (53,18,19,20) H53-C18-C19-C20 -179,996 -178,34
100 D (53,18,19,54) H53-C18-C19-H54 -0,0011 0,9783
101 D (19,18,23,22) C19-C18-C23-C22 0,0049 -0,1431
102 D (19,18,23,33) C19-C18-C23-O33 -179,995 178,8302 103 D (53,18,23,22) H53-C18-C23-C22 -179,993 -178,587
104 D (53,18,23,33) H53-C18-C23-O33 0,0065 0,3863
105 D (18,19,20,21) C18-C19-C20-C21 -0,0118 -4,1098 106 D (18,19,20,24) C18-C19-C20-N24 179,9903 -176,613 107 D (54,19,20,21) H54-C19-C20-C21 179,993 176,5578
124 EK Tablo 6: (Devamı)
108 D (54,19,20,24) H54-C19-C20-N24 -0,0048 4,0551
109 D (19,20,21,22) C19-C20-C21-C22 0,0076 1,9853
110 D (19,20,21,55) C19-C20-C21-H55 -179,992 -176,416 111 D (24,20,21,22) N24-C20-C21-C22 -179,995 173,598
112 D (24,20,21,55) N24-C20-C21-H55 0,0054 -4,8037
113 D (19,20,24,25) C19-C20-N24-N25 -179,904 -150,728
114 D (21,20,24,25) C21-C20-N24-N25 0,0982 37,3689
115 D (20,21,22,23) C20-C21-C22-C23 0,0027 0,9907
116 D (20,21,22,56) C20-C21-C22-H56 -179,998 -178,901 117 D (55,21,22,23) H55-C21-C22-C23 -179,998 179,4077
118 D (55,21,22,56) H55-C21-C22-H56 0,0015 -0,4837
119 D (21,22,23,18) C21-C22-C23-C18 -0,009 -1,9311
120 D (21,22,23,33) C21-C22-C23-O33 179,991 179,0037 121 D (56,22,23,18) H56-C22-C23-C18 179,9919 177,9632
122 D (56,22,23,33) H56-C22-C23-O33 -0,008 -1,102
123 D (18,23,33,17) C18-C23-O33-C17 0,0306 -0,1099
124 D (22,23,33,17) C22-C23-O33-C17 -179,969 178,9014 125 D (20,24,25,26) C20-N24-N25-C26 -179,929 10,3225
126 D (24,25,26,27) N24-N25-C26-C27 0,3161 57,125
127 D (24,25,26,31) N24-N25-C26-C31 -179,551 -132,972 128 D (25,26,27,28) N25-C26-C27-C28 -179,939 171,4546 129 D (25,26,27,57) N25-C26-C27-H57 -0,1331 -8,2824
130 D (31,26,27,28) C31-C26-C27-C28 -0,077 1,7579
131 D (31,26,27,57) C31-C26-C27-H57 179,7292 -177,979 132 D (25,26,31,30) N25-C26-C31-C30 179,964 -173,286
133 D (25,26,31,60) N25-C26-C31-H60 0,1365 7,164
134 D (27,26,31,30) C27-C26-C31-C30 0,0891 -3,1717
135 D (27,26,31,60) C27-C26-C31-H60 -179,738 177,2787
136 D (26,27,28,29) C26-C27-C28-C29 0,0249 0,4929
137 D (26,27,28,58) C26-C27-C28-H58 179,5279 179,7548 138 D (57,27,28,29) H57-C27-C28-C29 -179,776 -179,772 139 D (57,27,28,58) H57-C27-C28-H58 -0,2734 -0,5098
140 D (27,28,29,30) C27-C28-C29-C30 0,016 -1,3463
141 D (27,28,29,32) C27-C28-C29-C32 -177,427 -178,171 142 D (58,28,29,30) H58-C28-C29-C30 -179,49 179,3902
143 D (58,28,29,32) H58-C28-C29-C32 3,0673 2,5653
144 D (28,29,30,31) C28-C29-C30-C31 -0,0043 -0,068
145 D (28,29,30,59) C28-C29-C30-H59 179,5354 -179,492 146 D (32,29,30,31) C32-C29-C30-C31 177,4249 176,7304
147 D (32,29,30,59) C32-C29-C30-H59 -3,0354 -2,694
148 D (28,29,32,34) C28-C29-C32-F34 -156,808 -158,212 149 D (28,29,32,35) C28-C29-C32-F35 -36,0791 -37,5842 150 D (28,29,32,36) C28-C29-C32-F36 83,3665 81,8009 151 D (30,29,32,34) C30-C29-C32-F34 25,7486 24,9795 152 D (30,29,32,35) C30-C29-C32-F35 146,4776 145,6068
125 EK Tablo 6: (Devamı)
153 D (30,29,32,36) C30-C29-C32-F36 -94,0768 -95,0081
154 D (29,30,31,26) C29-C30-C31-C26 -0,0484 2,3261
155 D (29,30,31,60) C29-C30-C31-H60 179,7739 -178,133 156 D (59,30,31,26) H59-C30-C31-C26 -179,585 -178,252
157 D (59,30,31,60) H59-C30-C31-H60 0,2369 1,2898
EK Tablo 7: DFT/B3LYP/6-31G(d,p) metodu ile hesaplanan Azo-COEt (Trans ve Cis) molekülün bağ uzunluğu (Å).
No Bağ uzunluğu (Å) Sembolik bağ uzunluğu gösterimi
DFT/B3LYP/6-31G(d,p)
Trans Cis
1 R (1,2) N1-C2 1,3922 1,3921
2 R (1,13) N1-C13 1,3921 1,3922
3 R (1,14) N1-C14 1,4507 1,4507
4 R (2,3) C2-C3 1,3983 1,3983
5 R (2,7) C2-C7 1,4206 1,4205
6 R (3,4) C3-C4 1,3935 1,3935
7 R (3,38) C3-H38 1,0854 1,0854
8 R (4,5) C4-C5 1,405 1,4051
9 R (4,39) C4-H39 1,0861 1,0861
10 R (5,6) C5-C6 1,3922 1,3922
11 R (5,40) C5-H40 1,0856 1,0856
12 R (6,7) C6-C7 1,3992 1,3992
13 R (6,41) C6-H41 1,0863 1,0863
14 R (7,8) C7-C8 1,4481 1,4482
15 R (8,9) C8-C9 1,3992 1,3992
16 R (8,13) C8-C13 1,4205 1,4205
17 R (9,10) C9-C10 1,3922 1,3922
18 R (9,42) C9-H42 1,0863 1,0863
19 R (10,11) C10-C11 1,4051 1,405
20 R (10,43) C10-H43 1,0856 1,0855
21 R (11,12) C11-C12 1,3935 1,3935
22 R (11,44) C11-H44 1,0861 1,0861
23 R (12,13) C12-C13 1,3983 1,3982
24 R (12,45) C12-H45 1,0854 1,0854
25 R (14,15) C14-C15 1,5371 1,5371
26 R (14,46) C14-H46 1,0955 1,0955
27 R (14,47) C14-H47 1,0953 1,0954
28 R (15,16) C15-C16 1,5326 1,5326
29 R (15,48) C15-H48 1,0971 1,0971
30 R (15,49) C15-H49 1,0971 1,097
31 R (16,17) C16-C17 1,5221 1,5221
32 R (16,50) C16-H50 1,097 1,097
33 R (16,51) C16-H51 1,097 1,0969
34 R (17,33) C17-O33 1,4287 1,4286
126 EK Tablo 7: (Devamı)
35 R (17,52) C17-H52 1,0991 1,0992
36 R (17,53) C17-H53 1,0991 1,0992
37 R (18,19) C18-C19 1,3931 1,3926
38 R (18,23) C18-C23 1,4013 1,4017
39 R (18,54) C18-H54 1,0829 1,0829
40 R (19,20) C19-C20 1,3995 1,4
41 R (19,55) C19-H55 1,0853 1,0853
42 R (20,21) C20-C21 1,4109 1,4089
43 R (20,24) C20-N24 1,4084 1,4286
44 R (21,22) C21-C22 1,3808 1,3846
45 R (21,56) C21-H56 1,0837 1,0831
46 R (22,23) C22-C23 1,41 1,4062
47 R (22,57) C22-H57 1,0851 1,0848
48 R (23,33) C23-O33 1,3589 1,3598
49 R (24,25) N24-N25 1,2639 1,2515
50 R (25,26) N25-C26 1,4176 1,4296
51 R (26,27) C26-C27 1,4066 1,4045
52 R (26,31) C26-C31 1,4024 1,4032
53 R (27,28) C27-C28 1,387 1,3896
54 R (27,58) C27-H58 1,0835 1,0847
55 R (28,29) C28-C29 1,4062 1,4029
56 R (28,59) C28-H59 1,0838 1,0837
57 R (29,30) C29-C30 1,4009 1,4026
58 R (29,32) C29-C32 1,4901 1,488
59 R (30,31) C30-C31 1,3894 1,3886
60 R (30,60) C30-H60 1,0843 1,0846
61 R (31,61) C31-H61 1,085 1,0853
62 R (32,34) C32-O34 1,217 1,2171
63 R (32,35) C32-O35 1,3538 1,3544
64 R (35,37) O35-C37 1,4472 1,4472
65 R (36,37) C36-C37 1,5209 1,5209
66 R (36,62) C36-H62 1,0924 1,0924
67 R (36,63) C36-H63 1,0939 1,0939
68 R (36,64) C36-H64 1,0951 1,095
69 R (37,65) C37-H65 1,0926 1,0926
70 R (37,66) C37-H66 1,0924 1,0924
127
EK Tablo 8: DFT/B3LYP/6-31G(d,p) metodu ile hesaplanan Azo-COEt (Trans ve Cis) molekülün bağ açıları (°).
No Bağ Açıları (°) Sembolik bağ açısı gösterimi
DFT/B3LYP/6-31G(d,p)
Trans Cis
1 A (2,1,13) C2-N1-C13 108,5858 108,5901
2 A (2,1,14) C2-N1-C14 125,5909 125,6584
3 A (13,1,14) C13-N1-C14 125,6354 125,5816
4 A (1,2,3) N1-C2-C3 129,4344 129,4283
5 A (1,2,7) N1-C2-C7 109,0744 109,0714
6 A (3,2,7) C3-C2-C7 121,4904 121,4995
7 A (2,3,4) C2-C3-C4 117,7947 117,78
8 A (2,3,38) C2-C3-H38 121,6693 121,6639
9 A (4,3,38) C4-C3-H38 120,5359 120,556
10 A (3,4,5) C3-C4-C5 121,4105 121,4176
11 A (3,4,39) C3-C4-H39 119,1302 119,1347
12 A (5,4,39) C5-C4-H39 119,4592 119,4475
13 A (4,5,6) C4-C5-C6 120,6019 120,6054
14 A (4,5,40) C4-C5-H40 119,5508 119,5429
15 A (6,5,40) C6-C5-H40 119,8473 119,8516
16 A (5,6,7) C5-C6-C7 119,2061 119,1949
17 A (5,6,41) C5-C6-H41 120,4246 120,4451
18 A (7,6,41) C7-C6-H41 120,3692 120,3599
19 A (2,7,6) C2-C7-C6 119,4954 119,5014
20 A (2,7,8) C2-C7-C8 106,6239 106,6281
21 A (6,7,8) C6-C7-C8 133,8807 133,8705
22 A (7,8,9) C7-C8-C9 133,8902 133,8957
23 A (7,8,13) C7-C8-C13 106,6239 106,6183
24 A (9,8,13) C9-C8-C13 119,4859 119,486
25 A (8,9,10) C8-C9-C10 119,2037 119,204
26 A (8,9,42) C8-C9-H42 120,3723 120,3667
27 A (10,9,42) C10-9-H42 120,424 120,4292
28 A (9,10,11) C9-C10-C11 120,6106 120,6077
29 A (9,10,43) C9-C10-H43 119,8422 119,8417
30 A (11,10,43) C11-C10-H43 119,5472 119,5505
31 A (10,11,12) C10-C11-C12 121,404 121,405
32 A (10,11,44) C10-C11-H44 119,4558 119,4593
33 A (12,11,44) C12-C11-H44 119,14 119,1356
34 A (11,12,13) C11-C12-C13 117,7872 117,7886
35 A (11,12,45) C11-C12-H45 120,5727 120,5683
36 A (13,12,45) C13-C12-H45 121,64 121,6429
37 A (1,13,8) N1-C13-C8 109,0806 109,0805
38 A (1,13,12) N1-C13-C12 129,411 129,4117
39 A (8,13,12) C8-C13-C12 121,5075 121,5073
40 A (1,14,15) N1-C14-C15 113,4812 113,4961
41 A (1,14,46) N1-C14-H46 108,218 108,1557
128 EK Tablo 8: (Devamı)
42 A (1,14,47) N1-C14-H47 108,1385 108,1811
43 A (15,14,46) C15-C14-H46 110,2157 110,1933
44 A (15,14,47) C15-C14-H47 110,1889 110,2122
45 A (46,14,47) H46-C14-H47 106,3179 106,3209
46 A (14,15,16) C14-C15-C16 112,1672 112,1412
47 A (14,15,48) C14-C15-H48 108,752 108,7081
48 A (14,15,49) C14-C15-H49 108,7028 108,7369
49 A (16,15,48) C16-C15-H48 110,2908 110,2733
50 A (16,15,49) C16-C15-H49 110,2347 110,2781
51 A (48,15,49) H48-C15-H49 106,5129 106,5243
52 A (15,16,17) C15-C16-C17 112,2809 112,3028
53 A (15,16,50) C15-C16-H50 110,3574 110,3225
54 A (15,16,51) C15-C16-H51 110,2953 110,3213
55 A (17,16,50) C17-C16-H50 108,5563 108,4954
56 A (17,16,51) C17-C16-H51 108,5268 108,5674
57 A (50,16,51) H50-C16-H51 106,6376 106,644
58 A (16,17,33) C16-C17-O33 107,5156 107,5062
59 A (16,17,52) C16-C17-H52 110,804 110,7341
60 A (16,17,53) C16-C17-H53 110,7882 110,8012
61 A (33,17,52) O33-C17-H52 109,9348 109,9596
62 A (33,17,53) O33-C17-H53 109,9075 109,9736
63 A (52,17,53) H52-C17-H53 107,8978 107,875
64 A (19,18,23) C19-C18-C23 119,2101 119,3228
65 A (19,18,54) C19-C18-H54 119,6393 119,5065
66 A (23,18,54) C23-C18-H54 121,1506 121,1526
67 A (18,19,20) C18-C19-C20 121,2099 121,3016
68 A (18,19,55) C18-C19-H55 120,6438 120,4353
69 A (20,19,55) C20-C19-H55 118,1463 118,2598
70 A (19,20,21) C19-C20-C21 119,1348 118,8542
71 A (19,20,24) C19-C20-N24 115,7955 114,9207
72 A (21,20,24) C21-C20-N24 125,0697 125,7445
73 A (20,21,22) C20-C21-C22 120,0898 120,1295
74 A (20,21,56) C20-C21-H56 118,7629 120,4082
75 A (22,21,56) C22-C21-H56 121,1473 119,4454
76 A (21,22,23) C21-C22-C23 120,4259 120,5843
77 A (21,22,57) C21-C22-H57 121,4107 121,0527
78 A (23,22,57) C23-C22-H57 118,1634 118,363
79 A (18,23,22) C18-C23-C22 119,9293 119,6807
80 A (18,23,33) C18-C23-O33 124,6836 124,747
81 A (22,23,33) C22-C23-O33 115,387 115,5663
82 A (20,24,25) C20-N24-N25 115,0995 124,4913
83 A (24,25,26) N24-N25-C26 114,4828 124,7074
84 A (25,26,27) N25-C26-C27 124,8333 121,626
85 A (25,26,31) N25-C26-C31 115,4358 117,7491
86 A (27,26,31) C27-C26-C31 119,7308 119,8307
129 EK Tablo 8: (Devamı)
87 A (26,27,28) C26-C27-C28 119,8567 119,8856
88 A (26,27,58) C26-C27-H58 118,8009 119,6616
89 A (28,27,58) C28-C27-H58 121,3424 120,4509
90 A (27,28,29) C27-C28-C29 120,3897 120,4131
91 A (27,28,59) C27-C28-H59 120,3188 120,1415
92 A (29,28,59) C29-C28-H59 119,2915 119,4446
93 A (28,29,30) C28-C29-C30 119,6672 119,4254
94 A (28,29,32) C28-C29-C32 122,4869 122,6003
95 A (30,29,32) C30-C29-C32 117,846 117,9717
96 A (29,30,31) C29-C30-C31 120,0439 120,428
97 A (29,30,60) C29-C30-H60 118,6447 118,5372
98 A (31,30,60) C31-C30-H60 121,3114 121,0266
99 A (26,31,30) C26-C31-C30 120,3117 119,9366
100 A (26,31,61) C26-C31-H61 118,2675 119,0188
101 A (30,31,61) C30-C31-H61 121,4208 121,0434
102 A (29,32,34) C29-C32-O34 124,1112 124,1478
103 A (29,32,35) C29-C32-O35 112,3429 112,328
104 A (34,32,35) O34-C32-O35 123,5453 123,5241
105 A (17,33,23) C17-O33-C23 119,0956 119,0577
106 A (32,35,37) C32-O35-C37 116,4457 116,4247
107 A (37,36,62) C37-C36-H62 110,545 110,521
108 A (37,36,63) C37-C36-H63 110,8825 110,89
109 A (37,36,64) C37-C36-H64 109,7999 109,7956
110 A (62,36,63) H62-C36-H63 108,9576 108,9735
111 A (62,36,64) H62-C36-H64 108,286 108,2913
112 A (63,36,64) H63-C36-H64 108,2998 108,2999
113 A (35,37,36) O35-C37-C36 111,388 111,4039
114 A (35,37,65) O35-C37-H65 104,3227 104,3268
115 A (35,37,66) O35-C37-H66 108,7503 108,7786
116 A (36,37,65) C36-C37-H65 111,5149 111,5138
117 A (36,37,66) C36-C37-H66 111,1477 111,1228
118 A (65,37,66) H65-C37-H66 109,4698 109,4497
EK Tablo 9: DFT/B3LYP/6-31G(d,p) metodu ile hesaplanan Azo-COEt (Trans ve Cis) molekülün dihedral açıları (°).
No Dihedral açılar (°) Sembolik dihedral açı gösterimi (°)
DFT/B3LYP/6-31G(d,p)
Trans Cis
1 D (13,1,2,3) C13-N1-C2-C3 -179,268 -179,262
2 D (13,1,2,7) C13-N1-C2-C7 1,059 1,0669
3 D (14,1,2,3) C14-N1-C2-C3 -4,0305 -3,7942
4 D (14,1,2,7) C14-N1-C2-C7 176,296 176,535
5 D (2,1,13,8) C2-N1-C13-C8 -1,0606 -1,0755
6 D (2,1,13,12) C2-N1-C13-C12 179,2709 179,205
7 D (14,1,13,8) C14-N1-C13-8 -176,295 -176,548
130 EK Tablo 9: (Devamı)
8 D (14,1,13,12) C14-N1-C13-C12 4,0365 3,7326
9 D (2,1,14,15) C2-N1-C14-C15 -87,6344 -87,552
10 D (2,1,14,46) C2-N1-C14-H46 149,708 149,8544
11 D (2,1,14,47) C2-N1-C14-H47 34,9313 35,0843
12 D (13,1,14,15) C13-N1-C14-C15 86,8085 87,1645
13 D (13,1,14,46) C13-N1-C14-H46 -35,849 -35,4291
14 D (13,1,14,47) C13-N1-C14-H47 -150,626 -150,199
15 D (1,2,3,4) N1-C2-C3-C4 -179,254 -179,265
16 D (1,2,3,38) N1-C2-C3-H38 0,8281 0,8067
17 D (7,2,3,4) C7-C2-C3-C4 0,3844 0,3702
18 D (7,2,3,38) 7-2-3-H38 -179,534 -179,558
19 D (1,2,7,6) N1-C2-C7-C6 179,3233 179,3131
20 D (1,2,7,8) N1-C2-C7-C8 -0,6435 -0,6416
21 D (3,2,7,6) C3-C2-C7-C6 -0,381 -0,3887
22 D (3,2,7,8) C3-C2-C7-C8 179,6522 179,6566
23 D (2,3,4,5) C2-C3-C4-C5 -0,1881 -0,1744
24 D (2,3,4,39) C2-C3-C4-H39 179,9489 179,9597
25 D (38,3,4,5) H38-C3-C4-C5 179,731 179,7549
26 D (38,3,4,39) H38-C3-C4-H39 -0,132 -0,111
27 D (3,4,5,6) C3-C4-C5-C6 -0,0127 -0,0038
28 D (3,4,5,40) C3-C4-C5-H40 -179,939 -179,941
29 D (39,4,5,6) H39-C4-C5-C6 179,85 179,8617
30 D (39,4,5,40) H39-C4-C5-H40 -0,0768 -0,0753
31 D (4,5,6,7) C4-C5-C6-C7 0,0223 -0,0086
32 D (4,5,6,41) C4-C5-C6-H41 -179,887 -179,92
33 D (40,5,6,7) H40-C5-C6-C7 179,9489 179,9282
34 D (40,5,6,41) H40-C5-C6-H41 0,0392 0,0169
35 D (5,6,7,2) C5-C6-C7-C2 0,1687 0,1988
36 D (5,6,7,8) C5-C6-C7-C8 -179,875 -179,861
37 D (41,6,7,2) H41-C6-C7-C2 -179,922 -179,89
38 D (41,6,7,8) H41-C6-C7-C8 0,0343 0,0499
39 D (2,7,8,9) C2-C7-C8-C9 179,9243 179,9648
40 D (2,7,8,13) C2-C7-C8-C13 -0,0023 -0,013
41 D (6,7,8,9) C6-C7-C8-C9 -0,0356 0,0195
42 D (6,7,8,13) C6-C7-C8-C13 -179,962 -179,958
43 D (7,8,9,10) C7-C8-C9-C10 179,8734 179,8137
44 D (7,8,9,42) C7-C8-C9-H42 -0,0721 -0,1072
45 D (13,8,9,10) C13-C8-C9-C10 -0,2073 -0,2107
46 D (13,8,9,42) C13-C8-C9-H42 179,8472 179,8683
47 D (7,8,13,1) C7-C8-C13-N1 0,6475 0,6632
48 D (7,8,13,12) C7-C8-C13-C12 -179,653 -179,591
49 D (9,8,13,1) C9-C8-C13-N1 -179,292 -179,318
50 D (9,8,13,12) C9-C8-C13-C12 0,4077 0,4274
51 D (8,9,10,11) C8-C9-C10-C11 0,0065 -0,011
52 D (8,9,10,43) C8-C9-C10-H43 -179,927 -179,927
131 EK Tablo 9: (Devamı)
53 D (42,9,10,11) H42-C9-C10-C11 179,952 179,9099
54 D (42,9,10,43) H42-C9-C10-H43 0,019 -0,0059
55 D (9,10,11,12) C9-C10-C11-C12 0,0066 0,0299
56 D (9,10,11,44) C9-C10-C11-H44 -179,849 -179,848
57 D (43,10,11,12) H43-C10-C11-C12 179,9398 179,946
58 D (43,10,11,44) H43-C10-C11-H44 0,0841 0,0677
59 D (10,11,12,13) C10-C11-C12-C13 0,1816 0,1745
60 D (10,11,12,45) C10-C11-C12-H45 -179,728 -179,717 61 D (44,11,12,13) H44-C11-C12-C13 -179,962 -179,947
62 D (44,11,12,45) H44-C11-C12-H45 0,1283 0,1616
63 D (11,12,13,1) C11-C12-C13-N1 179,2441 179,2865
64 D (11,12,13,8) C11-C12-C13-C8 -0,3884 -0,4025
65 D (45,12,13,1) H45-C12-C13-N1 -0,8474 -0,8232
66 D (45,12,13,8) H45-C12-C13-C8 179,52 179,4878
67 D (1,14,15,16) N1-C14-C15-C16 179,3468 179,8548
68 D (1,14,15,48) N1-C14-C15-H48 -58,3925 -57,9543
69 D (1,14,15,49) N1-C14-C15-H49 57,1912 57,6377
70 D (46,14,15,16) H46-C14-C15-C16 -59,1057 -58,6844
71 D (46,14,15,48) H46-C14-C15-H48 63,1551 63,5065
72 D (46,14,15,49) H46-C14-C15-H49 178,7388 179,0985
73 D (47,14,15,16) H47-C14-C15-C16 57,9217 58,3471
74 D (47,14,15,48) H47-C14-C15-H48 -179,818 -179,462 75 D (47,14,15,49) H47-C14-C15-H49 -64,2338 -63,8699 76 D (14,15,16,17) C14-C15-C16-C17 -179,989 179,5568
77 D (14,15,16,50) C14-C15-C16-H50 58,7556 58,3884
78 D (14,15,16,51) C14-C15-C16-H51 -58,8142 -59,1838
79 D (48,15,16,17) H48-C15-C16-C17 58,6299 58,2613
80 D (48,15,16,50) H48-C15-C16-H50 -62,6259 -62,9071 81 D (48,15,16,51) H48-C15-C16-H51 179,8043 179,5208 82 D (49,15,16,17) H49-C15-C16-C17 -58,7093 -59,1076
83 D (49,15,16,50) H49-C15-C16-H50 -179,965 179,724
84 D (49,15,16,51) H49-C15-C16-H51 62,4651 62,1518
85 D (15,16,17,33) C15-C16-C17-O33 179,7632 -179,86
86 D (15,16,17,52) C15-C16-C17-H52 -60,0797 -59,7191
87 D (15,16,17,53) C15-C16-C17-H53 59,6485 59,9434
88 D (50,16,17,33) H50-C16-C17-O33 -57,9535 -57,6486
89 D (50,16,17,52) H50-C16-C17-H52 62,2037 62,4921
90 D (50,16,17,53) H50-C16-C17-H53 -178,068 -177,846
91 D (51,16,17,33) H51-C16-C17-O33 57,5789 57,8805
92 D (51,16,17,52) H51-C16-C17-H52 177,7361 178,0212 93 D (51,16,17,53) H51-C16-C17-H53 -62,5358 -62,3164 94 D (16,17,33,23) C16-C17-O33-C23 -179,773 178,9957
95 D (52,17,33,23) H52-C17-O33-C23 59,5203 58,3651
96 D (53,17,33,23) H53-C17-O33-C23 -59,1017 -60,2844
97 D (23,18,19,20) C23-C18-C19-C20 -0,0392 3,1754
132 EK Tablo 9: (Devamı)
98 D (23,18,19,55) C23-C18-C19-H55 -179,985 -177,506 99 D (54,18,19,20) H54-C18-C19-C20 179,9389 -178,356
100 D (54,18,19,55) H54-C18-C19-H55 -0,0073 0,9629
101 D (19,18,23,22) C19-C18-C23-C22 -0,0017 -0,094
102 D (19,18,23,33) C19-C18-C23-O33 179,9836 178,971
103 D (54,18,23,22) H54-C18-C23-C22 -179,98 -178,537
104 D (54,18,23,33) H54-C18-C23-O33 0,0059 0,528
105 D (18,19,20,21) C18-C19-C20-C21 0,053 -4,1252
106 D (18,19,20,24) C18-C19-C20-N24 -179,879 -176,629 107 D (55,19,20,21) H55-C19-C20-C21 -179,999 176,5419
108 D (55,19,20,24) H55-C19-C20-N24 0,069 4,0378
109 D (19,20,21,22) C19-C20-C21-C22 -0,0258 1,9979
110 D (19,20,21,56) C19-C20-C21-H56 -179,995 -176,499
111 D (24,20,21,22) N24-C20-C21-C22 179,899 173,6163
112 D (24,20,21,56) N24-C20-C21-H56 -0,0702 -4,8809
113 D (19,20,24,25) C19-C20-N24-N25 179,8256 -150,861
114 D (21,20,24,25) C21-C20-N24-N25 -0,1014 37,2322
115 D (20,21,22,23) C20-C21-C22-C23 -0,0143 1,0123
116 D (20,21,22,57) C20-C21-C22-H57 -179,988 -178,979 117 D (56,21,22,23) H56-C21-C22-C23 179,9541 179,5239
118 D (56,21,22,57) H56-C21-C22-H57 -0,0196 -0,4669
119 D (21,22,23,18) C21-C22-C23-C18 0,0283 -1,9835
120 D (21,22,23,33) C21-C22-C23-O33 -179,958 178,8681 121 D (57,22,23,18) H57-C22-C23-C18 -179,997 178,0076
122 D (57,22,23,33) H57-C22-C23-O33 0,0163 -1,1408
123 D (18,23,33,17) C18-C23-O33-C17 -0,3354 0,4627
124 D (22,23,33,17) C22-C23-O33-C17 179,6505 179,5623
125 D (20,24,25,26) C20-N24-N25-C26 -179,911 10,483
126 D (24,25,26,27) N24-N25-C26-C27 -0,0977 57,8094
127 D (24,25,26,31) N24-N25-C26-C31 179,8623 -132,419
128 D (25,26,27,28) N25-C26-C27-C28 179,8994 171,391
129 D (25,26,27,58) N25-C26-C27-H58 -0,0553 -8,1121
130 D (31,26,27,28) C31-C26-C27-C28 -0,0589 1,8281
131 D (31,26,27,58) C31-C26-C27-H58 179,9863 -177,675 132 D (25,26,31,30) N25-C26-C31-C30 -179,947 -173,325
133 D (25,26,31,61) N25-C26-C31-H61 0,0475 7,056
134 D (27,26,31,30) C27-C26-C31-C30 0,0154 -3,3627
135 D (27,26,31,61) C27-C26-C31-H61 -179,99 177,0183
136 D (26,27,28,29) C26-C27-C28-C29 0,0297 0,5458
137 D (26,27,28,59) C26-C27-C28-H59 -179,949 -179,783 138 D (58,27,28,29) H58-C27-C28-C29 179,9833 -179,955
139 D (58,27,28,59) H58-C27-C28-H59 0,0042 -0,2836
140 D (27,28,29,30) C27-C28-C29-C30 0,0427 -1,3884
141 D (27,28,29,32) C27-C28-C29-C32 -179,915 179,2169 142 D (59,28,29,30) H59-C28-C29-C30 -179,978 178,9379
133 EK Tablo 9: (Devamı)
143 D (59,28,29,32) H59-C28-C29-C32 0,0647 -0,4569
144 D (28,29,30,31) C28-C29-C30-C31 -0,0863 -0,1568
145 D (28,29,30,60) C28-C29-C30-H60 179,9855 -179,127
146 D (32,29,30,31) C32-C29-C30-C31 179,873 179,2659
147 D (32,29,30,60) C32-C29-C30-H60 -0,0552 0,2955
148 D (28,29,32,34) C28-C29-C32-O34 -179,535 -179,881
149 D (28,29,32,35) C28-C29-C32-O35 0,7432 0,1629
150 D (30,29,32,34) C30-C29-C32-O34 0,5066 0,7155
151 D (30,29,32,35) C30-C29-C32-O35 -179,215 -179,24
152 D (29,30,31,26) C29-C30-C31-C26 0,0573 2,5269
153 D (29,30,31,61) C29-C30-C31-H61 -179,937 -177,862 154 D (60,30,31,26) H60-C30-C31-C26 179,9836 -178,529
155 D (60,30,31,61) H60-C30-C31-H61 -0,0105 1,0825
156 D (29,32,35,37) C29-C32-O35-C37 -179,981 -179,739
157 D (34,32,35,37) O34-C32-O35-C37 0,2955 0,3046
158 D (32,35,37,36) C32-O35-C37-C36 85,2039 84,9321
159 D (32,35,37,65) C32-O35-C37-H65 -154,365 -154,627 160 D (32,35,37,66) C32-O35-C37-H66 -37,6245 -37,8948
161 D (62,36,37,35) H62-C36-C37-O35 -64,962 -64,9129
162 D (62,36,37,65) H62-C36-C37-H65 178,9358 178,9705
163 D (62,36,37,66) H62-C36-C37-H66 56,4809 56,5599
164 D (63,36,37,35) H63-C36-C37-O35 55,9892 56,0473
165 D (63,36,37,65) H63-C36-C37-H65 -60,113 -60,0693
166 D (63,36,37,66) H63-C36-C37-H66 177,4322 177,5202 167 D (64,36,37,35) H64-C36-C37-O35 175,6281 175,6883
168 D (64,36,37,65) H64-C36-C37-H65 59,5259 59,5717
169 D (64,36,37,66) H64-C36-C37-H66 -62,929 -62,8388
134
EK Tablo 10: Azo-Bütil (Trans izomeri) moleküle ait deneysel ve DFT/B3LYP metoduyla hesaplanmış teorik FT-IR, IR şiddetleri (km mol-1) ve DFT/B3LYP ile elde edilen titreşim dalga sayılarının (cm-1) PED ile işaretlemeleri. Parantez içindeki PED %10’un üzerindeki değerleri kapsamaktadır. DFT/6-31G(d,p) için ölçekleme faktörü: 0,961 olarak alındı (Bechmark veril bankası, 2022).
Mod
DFT/B3LYP/6-31G(d,p)
(Trans) Deney
Modu Türleri İşaretleme [PED] > %10
FT-IR (cm-1) IR Trans
Ölçeksiz Ölçekli km mol-1 FT-IR (cm-1)
1 7,08010 6,811056 0,0024 τ COCC (37) + τ CCCC (24) + τ CCNC (10)
2 12,1471 11,68551 0,0297 γ CCCN (14)
3 16,2742 15,65578 0,0274 τ CCOC (13) + τ OCCC (12) + τ CCNC (15) 4 20,1175 19,35304 0,3535 τ CCCN (37) + τ NCCC (12) + τ CNNC (15) 5 24,3144 23,39045 0,0479 τ CCCC (39) + γ CCCN (15)
6 33,6850 32,40497 0,0057 τ CCCN (24) + τ CNNC (12) 7 35,6280 34,27414 0,0520 τ NNCC (20) + τ CCNN (33) 8 40,8919 39,33801 0,0543 τ CCCC (17) + γ CCCN (26)
9 61,6284 59,28652 0,1645 δ CCC (10) + τ NCCC (12) + γ CCCC (10) 10 68,3547 65,75722 0,5629 δ CNN (10) + τ CCCC (22) + γ CCCN (12)
11 84,2765 81,07399 0,5956 τ CCCC (54)
12 89,4587 86,05927 0,1423 δ CCC (10) + τ CCOC (14) + τ CCCC (11)
13 98,7788 95,02521 0,2582
14 110,9965 106,7786 0,4682 τ NNCC (13) + τ CCOC (10) + τ CCNN (11)
15 119,8386 115,2847 0,1955 τ CCCC (29)
16 122,0484 117,4106 0,1426 τ CCCC (39)
17 126,5996 121,7888 0,0097 τ COCC (19) + τ CCCC (19) + τ CCCN (14)
135 EK Tablo 10: (Devamı)
18 151,0399 145,3004 0,0317 τ CCCC (39) + τ CCNC 13) + τ CNCC 12) + γ CCCC (10) 19 161,1307 155,0077 1,3344 τ CCOC (30) + τ OCCC (31)
20 164,2479 158,0065 3,1906 δ COC (13) + δ CCC (21)
21 188,8344 181,6587 1,0284
22 201,8378 194,168 0,0848 δ CCC (30) + τ CCCN (10) + τ CCCC (10) + τ CCNN (11) 23 214,0053 205,8731 2,4989 τ NNCC (13) + τ CCCO (32)
24 233,0511 224,1952 0,8980 δ CCC (10)
25 246,0149 236,6663 0,1157 τ HCCC (32)
26 254,7592 245,0784 0,1678 τ HCCC (31)
27 292,4675 281,3537 0,4680 δ CNC (36)
28 294,0843 282,9091 1,2903
29 298,3158 286,9798 0,0173 τ CCCN (20) + τ CCCC (23) + τ CNCC (15)
30 309,9694 298,1906 0,2310 δ CCC (12)
31 346,4995 333,3325 0,8343 δ CCC (16)
32 351,7665 338,3994 2,3474 δ CCC (31)
33 385,311 370,6692 0,4272 δ CCC (13)
34 390,4062 375,5708 0,0891 δ CCC (12) + τ CCCC (18) + τ NCCC (17) + γ CCOC (11)
35 414,5245 398,7726 1,3577
36 419,2828 403,3501 0,2181 τ CCCC (38) + τ CCCN (14)
37 434,0481 417,5543 3,2590 τ CCCC (17) + γ CCCC (10) + γ CNCC (11) 38 435,5506 418,9997 0,0676 τ CCCC (40) + τ CCCO (22) + τ NCCC (12)
39 443,7673 426,9041 2,8869 δ CNC (13)
40 452,8296 435,6221 2,4722 τ CCCC (18)
41 457,8548 440,4563 0,0042 τ CCCC (23) + τ CNCC (11) + γ CNCC (39) 42 493,8993 475,1311 11,6698 δ COC (15) + δ CCC (22) + δ CCN (10)
136 EK Tablo 10: (Devamı)
43 525,7084 505,7315 4,3837 γ CCOC (12)
44 535,2195 514,8812 3,2527 ν CC (13) + δ CCN (15) + δ NCC (22) 45 539,9994 519,4794 2,3426 δ NCC (12) + δ CNN (11)
46 546,9398 526,1561 36,4045 δ CCC (13)
47 575,7748 553,8954 1,5649 τ CCCN (18) + τ CCNC (17) + γ NCCC (24) 48 579,6566 557,6296 21,8434 τ CNNC (10) + γ CCCC (14) + γ CCNC (16) 49 584,6709 562,4534 0,0102 τ CCCC (14) + τ CCCN (19) + γ CCCC (25) 50 605,9160 582,8912 0,0638 δ CCC (21) + δ CNC (17)
51 630,4506 606,4935 7,9882
52 630,6860 606,7199 3,9367 δ CCC (61)
53 645,3705 620,8464 1,3253 δ CCC (45)
54 654,2705 629,4082 4,4269 ν CC (11)
55 658,4564 633,4351 14,3266 δ CCC (24)
56 730,7191 702,9518 1,4568 τ CCCC (49) + γ CCOC (17) 57 737,7912 709,7551 25,1989 τ HCCC (10) + τ CCCC (13) 58 740,1514 712,0256 2,0534 δ HCC (28) + τ HCCC (44)
59 744,52 716,2282 3,3003 ν CC (14)
60 750,7508 722,2223 3,8673 τ CCCC (24)
61 751,3189 722,7688 2,4561 δ HCC (16) + τ HCCC (23) + τ HCCO (12)
62 753,6752 725,0355 0,0022 τ HCCC (53)
63 762,7261 733,7425 74,8371 τ HCCC (45)
64 785,8264 755,965 0,0112 τ CCCC (10) + γ NCCC (19)
65 790,0852 760,062 2,3958
66 795,4793 765,2511 1,7051 δ CCC (12) + δ CNC (12)
67 799,13 768,7631 0,5643 τ HCCC (54)
137 EK Tablo 10: (Devamı)
68 803,7952 773,251 0,0081 δ HCC (14) + τ HCCO (13)
69 828,0997 796,6319 7,6308 τ HCCC (40)
70 829,0586 797,5544 15,472 τ HCCC (16)
71 856,0258 823,4968 0,3026 τ HCCC (37) + τ HCCN (18)
72 856,9653 824,4006 0,6052 τ HCCC (66)
73 860,0624 827,38 0,0288 τ HCCC (40) + τ HCCN (27)
74 860,9836 828,2662 6,5183 τ HCCC (56) + γ CCOC (10)
75 864,7006 831,842 31,3662 ν CC (10)
76 868,3554 835,3579 32,47 834 τ HCCC (17)
77 882,9419 849,3901 0,6481 δ CCC (10)
78 917,2768 882,4203 2,9079 ν CC (30) + τ HCCC (30)
79 929,134 893,8269 0,8793 τ HCCC (65)
80 930,1084 894,7643 0,9119 τ HCCC (63) + τ HCCN (20)
81 937,8221 902,1849 0,495
82 944,3401 908,4552 0,4429 δ HCC (10)
83 958,6195 922,192 1,4531 δ HCC (13) + τ HCCC (16) + τ HCCO (10) 84 965,5964 928,9037 0,2993 τ HCCC (57) + τ CCCC (13)
85 969,4307 932,5923 0,0041 τ HCCC (63)
86 971,377 934,4647 0,0067 τ HCCC (71)
87 977,2714 940,1351 0,4726 τ HCCC (79) + τ CCCC (12) 88 994,4975 956,7066 0,5324 τ HCCC (70) + τ CCCC (12)
89 995,9195 958,0746 0,4991 τ HCCC (84)
90 1012,084 973,6251 3,2784 ν CC (79)
91 1013,806 975,2817 6,4343 ν CC (68)
92 1018,645 979,9369 4,1968 δ CCC (40)
138 EK Tablo 10: (Devamı)
93 1021,473 982,6565 2,8591 δ CCC (57) + δ HCC (10)
94 1030,909 991,7345 8,6189 δ CCC (63)
95 1047,099 1007,309 2,0509 δ CCC (11)
96 1051,381 1011,428 17,5606 ν OC (10) + ν CC (64)
97 1052,603 1012,604 7,4468 ν CC (17) + δ CCC (12)
98 1064,676 1024,218 2,9141 ν CC (88)
99 1069,002 1028,38 131,6082 1014 ν CC (22) + ν OC (49) 100 1082,266 1041,14 28,0123 ν NC (22) + δ CCC (25)
101 1094,936 1053,328 3,4763 ν CC (10) + δ HCC (15) + τ HCCC (10) 102 1109,831 1067,657 7,1178 ν CC (44) + δ CCC (20) + δ OCC (11) 103 1125,408 1082,643 21,3053 ν CC (18) + τ HCCC (33)
104 1130,823 1087,852 12,5091 ν CC (20) + δ HCC (59) 105 1141,598 1098,217 6,5378 ν CC (24) + δ HCC (51) 106 1148,325 1104,689 9,9352 ν CC (22) + δ HCC (10)
107 1157,315 1113,337 2,5832 δ HCC (35)
108 1167,374 1123,014 107,5724 ν NC (11) + δ HCC (32) 109 1168,533 1124,129 8,9887 δ HCO (11) + τ CCNC (10)
110 1177,583 1132,834 108,2873 δ HCC (34)
111 1183,226 1138,263 16,5633 δ HCC (59)
112 1189,228 1144,038 0,9626 δ HCC (55)
113 1216,055 1169,845 8,3833 δ HCC (13) + δ HCO (34) 114 1221,005 1174,607 0,0715 ν CC (10) + ν NC (24)
115 1229,969 1183,231 6,9475 ν CC (32) + δ CCC (11) + δ HCC (10)
116 1240,072 1192,949 0,1646 δ HCC (29)
117 1252,727 1205,123 10,1468
139 EK Tablo 10: (Devamı)
118 1264,805 1216,742 52,8074 δ HCO (14)
119 1270,024 1221,763 6,7362 ν NC (45)
120 1273,356 1224,969 50,998 τ HCCC (31) + τ HCCO (35)
121 1288,026 1239,081 16,2767 τ HCCC (49)
122 1291,898 1242,805 788,3446 1243 ν CC (13) + ν OC (40) 123 1299,817 1250,424 0,9266 δ HCC (29) + δ HCO (19)
124 1311,822 1261,973 0,028 δ HCC (36)
125 1325,25 1274,89 15,4432 δ HCC (87)
126 1327,619 1277,169 1,9287 δ HCC (47) + δ HCO (11) + τ HCOC (12)
127 1335,276 1284,536 4,0096 δ HCC (42)
128 1335,383 1284,638 3,3125 δ HCC (51) + τ HCCC (12)
129 1340,338 1289,405 2,8969 δ HCC (34)
130 1345,105 1293,991 1,5535 δ HCC (23)
131 1366,595 1314,664 17,2955 τ HCCC (14)
132 1367,844 1315,865 57,8361 δ HCC (13)
133 1368,194 1316,203 43,7936
134 1370,948 1318,852 4,7997 ν CC (39) + δ HCC (18)
135 1376,388 1324,085 22,4291 ν CC (29)
136 1383,879 1331,292 78,3208 1350 ν NC (24)
137 1388,365 1335,607 1,4039 ν CC (20)
138 1406,795 1353,336 1,3119 τ HCCC (68)
139 1419,937 1365,979 49,6068 δ HCH (12) + τ HCNC (31) + τ HCCC (25)
140 1421,295 1367,286 2,2933 δ HCC (14)
141 1427,498 1373,253 1,7209 δ HCH (92)
142 1440,39 1385,655 57,871 τ HCCO (11) + τ HCOC (46)
140 EK Tablo 10: (Devamı)
143 1456,04 1400,71 5,77 ν NN (10) + ν CC (28) + δ HCC (10)
144 1465,154 1409,478 17,1518 ν CC (37)
145 1494,358 1437,572 69,9666
146 1497,443 1440,541 25,6372 δ HCC (37)
147 1498,599 1441,652 2,6863 δ HCH (87)
148 1502,47 1445,376 0,1052 δ HCH (82)
149 1506,899 1449,637 30,8833 1452 δ HCH (72)
150 1509,389 1452,033 9,6642 δ HCH (77)
151 1514,47 1456,92 5,1239 δ HCH (71) + τ HCCC (14)
152 1515,33 1457,747 3,0449 δ HCH (88)
153 1517,704 1460,031 9,1544 ν NN (23)
154 1522,037 1464,199 17,4484 δ HCH (65)
155 1526,022 1468,033 2,1776 δ HCH (70)
156 1526,269 1468,271 44,1665 1483 δ HCC (20)
157 1531,553 1473,354 18,319
158 1533,903 1475,615 109,566 δ HCH (60)
159 1546,188 1487,433 37,3966 δ HCH (14)
160 1556,94 1497,776 56,1247 1498 ν NN (37)
161 1621,855 1560,224 69,122 ν CC (51)
162 1627,626 1565,777 16,3069 ν CC (39)
163 1628,691 1566,8 0,0846 ν CC (40)
164 1628,861 1566,964 0,3008 ν CC (18) + δ CCC (11)
165 1652,072 1589,293 31,5141 ν CC (34)
166 1661,524 1598,386 194,1227 1598 ν CC (31)
167 1665,468 1602,181 121,9902 ν CC (31)
141 EK Tablo 10: (Devamı)
168 1675,621 1611,947 14,9538 ν CC (13)
169 3004,037 2889,883 33,5084 2865 ν CH (98)
170 3020,562 2905,781 9,3312 ν CH (100)
171 3025,573 2910,601 3,4378 ν CH (81)
172 3035,579 2920,227 73,3812 ν CH (81)
173 3037,204 2921,791 0,0668 ν CH (98)
174 3039,263 2923,771 54,0004 2826 ν CH (86)
175 3043,966 2928,296 17,3473 ν CH (94)
176 3044,372 2928,686 12,1528 ν CH (64)
177 3046,78 2931,003 2,6763 ν CH (95)
178 3056,328 2940,187 61,8263 ν CH (80)
179 3062,648 2946,267 2,7029 ν CH (98)
180 3070,126 2953,461 0,656 ν CH (89)
181 3083,641 2966,462 41,241 ν CH (89)
182 3089,353 2971,958 11,0744 ν CH (88)
183 3105,182 2987,185 42,1517 ν CH (83)
184 3107,946 2989,844 58,1888 ν CH (91)
185 3111,98 2993,724 47,717 ν CH (99)
186 3172,12 3051,579 24,0932 ν CH (97)
187 3176,82 3056,101 26,1152 ν CH (91)
188 3179,838 3059,004 0,1219 ν CH (83)
189 3180,672 3059,806 1,9383 ν CH (74)
190 3186,938 3065,834 8,6815 ν CH (93)
191 3188,593 3067,426 0,8731 ν CH (82)
192 3198,621 3077,073 12,0763 ν CH (82)
142 EK Tablo 10: (Devamı)
193 3199,509 3077,927 57,8068 3049 ν CH (83)
194 3204,078 3082,323 13,1162 ν CH (91)
195 3206,246 3084,409 0,3966 ν CH (92)
196 3207,417 3085,535 8,5959 ν CH (92)
197 3208,042 3086,137 47,1007 ν CH (84)
198 3208,862 3086,925 3,0588 ν CH (83)
199 3226,283 3103,685 2,7434 ν CH (98)
200 3229,209 3106,499 14,6098 ν CH (90)
201 3230,152 3107,406 10,0587 ν CH (92)
PED: Potansiyel Enerji Dağılımı, ν; gerilme, δ; düzlem içi bükülme, γ; düzlem dışı bükülme ve τ; burulma,
EK Tablo 11: Azo-Bütil (Cis izomeri) moleküle ait DFT/B3LYP metoduyla hesaplanmış teorik FT-IR, IR şiddetleri (km mol-1) ve DFT/B3LYP ile elde edilen titreşim dalga sayılarının (cm-1) PED ile işaretlemeleri. Parantez içindeki PED %10’un üzerindeki değerleri kapsamaktadır.
DFT/6-31G(d,p) için ölçekleme faktörü: 0,961 olarak alındı (Bechmark veril bankası, 2022).
Mod
DFT/B3LYP/6-31G(d,p) (Cis)
Modu Türleri İşaretleme [PED] > %10 FT-IR (cm-1) IR
Ölçeksiz Ölçekli km mol-1
1 6,8599 6,599224 0,082 τ CNCC (15) + τ CCOC (27) + τ CCCC (19)
2 8,8891 8,551314 0,0353 τ CCNN (16) + τ CNCC (12) + τ COCC (21) + τ CCCO (20) 3 16,0436 15,43394 0,1786 τ NCCC (18)
4 19,0822 18,35708 0,2247 δ NCC (13) + δ CCO (10) + δ CCC (31) + γ CCCN (10) 5 26,2567 25,25895 0,1594 τ NNCC (23) + τ CCCC (36)
6 32,5101 31,27472 0,0786 τ NCCC (16) + τ CCOC (19)
143 EK Tablo 11: (Devamı)
7 40,5345 38,99419 0,3145 δ CNN (10) + δ CCN (11) + τ CCNN (13) 8 46,9429 45,15907 1,3068 τ NNCC (17) + τ CCNN (18)
9 60,0089 57,72856 0,2909 δ CCO (13) + δ COC (13) + τ NNCC (17) + τ CCNC (11) 10 66,6784 64,14462 0,6668 δ CCC (12) + τ CCCN (25) + τ CNNC (13)
11 83,2489 80,08544 0,0969 τ CCCC (61)
12 89,4605 86,061 0,2942 τ COCC (18) + τ CCCC (33) 13 104,7068 100,7279 0,3685 τ CCNC (16) + γ CNCC (15) 14 115,2617 110,8818 1,6903 τ NCCC (20) + τ COCC (12) 15 121,934 117,3005 0,2532 τ CCCC (64)
16 130,6706 125,7051 1,1604
17 140,6051 135,2621 1,5139 δ CCC (15)
18 143,7393 138,2772 1,2828 τ NNCC (10) + τ CCNN (10) 19 151,2284 145,4817 0,074 τ CCCN (40) + τ CCCC (14) 20 164,2178 157,9775 2,6189 τ COCC (26) + τ CCCO (27) 21 179,0556 172,2515 0,2209 δ CCC (10)
22 210,2815 202,2908 0,9427 δ NCC (10) + δ CCC (11) 23 222,0599 213,6216 1,8744 δ CCN (12)
24 236,0964 227,1247 1,896 δ CCN (14) 25 253,7647 244,1216 0,0404 τ HCCC (74) 26 272,0692 261,7306 3,1839 δ CCC (14)
27 293,1263 281,9875 0,0399 δ CNC (37) + τ HCNC (11)
28 298,3603 287,0226 0,0157 τ CCCN (36) + τ CCNC (11) + τ CCCC (15) 29 306,2756 294,6371 4,769 γ CCCN (10)
30 308,15 296,4403 2,1559
31 330,5628 318,0014 2,8308 δ CCC (25) + τ CCCN (12)
144 EK Tablo 11: (Devamı)
32 357,1793 343,6065 1,2616 δ CCC (27) 33 373,4124 359,2227 3,5744 δ CCC (21) 34 396,8916 381,8097 2,7415 δ NCC (14) 35 414,9972 399,2273 1,2442 τ CCCC (49) 36 418,9677 403,0469 4,1033 δ CCC (18)
37 426,8028 410,5843 5,2061 τ CCCC (42) + τ OCCC (21) 38 433,437 416,9664 3,1653 τ CCCC (25) + γ CCCC (10) 39 441,9766 425,1815 4,2565 ν CC (10)
40 457,4359 440,0533 0,0043 τ CCCC (22) + γ CNCC (42) 41 489,1382 470,5509 2,3692 γ CCOC (15)
42 491,2863 472,6174 7,9294
43 503,4861 484,3536 1,7915 δ COC (18) + δ CCC (11)
44 535,336 514,9932 3,2409 ν CC (15) + δ CCN (29) + δ CCC (16) 45 539,4057 518,9083 4,5461 γ CCOC (17)
46 556,8367 535,6769 14,9499 δ CCC (14)
47 575,958 554,0716 1,6365 τ CCCN (28) + τ CCCC (29)
48 584,6431 562,4267 0,0096 τ CCCC (25) + τ CCCN (16) + γ CCCC (21) 49 606,0925 583,061 0,0609 δ CCC (31) + δ CNC (12)
50 610,1024 586,9185 8,5839 τ CNNC (30) 51 630,7814 606,8117 3,9949 δ CCC (52) 52 634,9692 610,8404 4,7864 δ NCC (11) 53 643,9506 619,4805 0,7646 δ CCC (41) 54 654,9886 630,099 0,1705 δ CCC (36) 55 697,0718 670,5831 2,817 τ CCCC (23)
56 727,5105 699,8651 10,8473 ν NC (15) + δ OCC (13)
145 EK Tablo 11: (Devamı)
57 733,111 705,2528 4,0562 τ CCCC (37) + γ CCOC (12) 58 737,5412 709,5146 24,752 τ HCCC (11) + τ CCCC (16) 59 740,1459 712,0204 1,7398 δ HCC (29) + τ HCCC (44) 60 744,8384 716,5345 2,4516 ν CC (12)
61 751,5636 723,0042 4,26 δ HCC (20) + τ HCCC (28) + τ HCCO (15) 62 753,7248 725,0833 0,0565 τ HCCC (55)
63 754,5558 725,8827 0,1814 τ CCCC (29) 64 763,0013 734,0073 74,1811 τ HCCC (46)
65 785,6026 755,7497 0,0108 τ CCCC (48) + γ CCCC (10) 66 794,5423 764,3497 1,4583 δ CCC (24)
67 798,5811 768,235 2,5283 τ HCCC (39) 68 802,238 771,753 13,4607
69 807,6228 776,9331 12,7955
70 826,3939 794,9909 6,1457 τ HCCC (96)
71 844,4249 812,3368 9,1907 ν CC (20) + τ HCCC (11) 72 848,7945 816,5403 17,3792 τ HCCC (51)
73 850,8628 818,53 32,0861 τ HCCC (28) + γ CCOC (15) 74 855,7891 823,2691 0,2938 τ HCCC (41) + τ HCCN (24) 75 857,5388 824,9523 0,7268 ν CC (10) + τ HCCC (36) 76 859,8824 827,2069 0,0113 τ HCCC (48) + τ HCCN (22) 77 882,9351 849,3836 10,9488
78 888,3518 854,5944 48,5772 δ CNN (11) + δ NNC (13) 79 916,1539 881,3401 5,3232 ν CC (33) + τ HCCC (28) 80 929,3591 894,0435 1,413 τ HCCC (69)
81 929,5444 894,2217 0,224 τ HCCC (54) + τ HCCN (15)
146 EK Tablo 11: (Devamı)
82 938,9086 903,2301 0,1607 δ HCC (31) + τ HCCC (11) 83 955,7537 919,4351 3,297 τ HCCC (52) + τ CCCC (13)
84 962,9976 926,4037 0,1545 δ HCC (13) + τ HCCC (11) + τ HCCO (10) 85 965,0058 928,3356 3,9185 τ HCCC (82)
86 968,1893 931,3981 3,3272 τ HCCC (75) 87 969,3681 932,5321 0,0059 τ HCCC (60)
88 969,8476 932,9934 2,9112 τ HCCC (67) + τ CCCC (13) 89 971,2743 934,3659 0,0053 τ HCCC (74)
90 1011,201 972,7757 1,5198 ν CC (82) 91 1013,937 975,407 6,3704 ν CC (67) 92 1018,528 979,824 4,1417 δ CCC (30)
93 1024,267 985,3445 1,1379 δ HCC (10) + δ CCC (56) 94 1033,611 994,3342 3,8069 δ CCC (84)
95 1046,523 1006,755 1,3225 δ CCC (11) 96 1051,473 1011,517 11,8806 ν CC (53)
97 1051,816 1011,847 7,2035 ν CC (14) + δ CCC (11) 98 1059,794 1019,522 1,1416 ν CC (90)
99 1069,768 1029,116 101,7264 ν CC (21) + ν OC (50) 100 1082,067 1040,949 23,7066 ν NC (22) + δ CCC (14) 101 1094,799 1053,197 2,5663 δ HCC (21) + τ HCCC (12)
102 1109,898 1067,722 2,3196 ν CC (44) + δ CCO (10) + δ CCC (20) 103 1125,503 1082,734 12,0591 ν CC (18) + τ HCCC (32)
104 1139,17 1095,882 11,0001 ν CC (22) + δ HCC (61) 105 1145,344 1101,821 15,1336 ν CC (12) + δ HCC (51) 106 1147,749 1104,134 9,7785 ν CC (23) + δ HCC (10)
147 EK Tablo 11: (Devamı)
107 1150,877 1107,144 29,6898 ν NC (26) + δ HCC (10) 108 1157,206 1113,232 3,0853 δ HCC (37)
109 1169,224 1124,793 8,7353 δ HCO (11)
110 1174,781 1130,139 46,0145 ν NC (14) + δ HCC (21) 111 1182,643 1137,703 16,727 δ HCC (61)
112 1189,036 1143,853 1,0851 δ HCC (53)
113 1206,579 1160,729 17,9726 ν CC (14) + ν NC (10) + δ HCC (40) 114 1212,249 1166,183 1,5265 ν CC (25) + δ HCC (46)
115 1216,933 1170,689 8,4332 δ HCC (13) + δ HCO (34) 116 1231,886 1185,074 4,2701 ν CC (36) + δ HCC (11)) 117 1240,086 1192,963 0,4048 δ HCC (17) + δ HCC (14) 118 1252,214 1204,63 9,7297 ν CC (11) + δ CCC (11) 119 1264,8 1216,737 52,0323 δ HCO (13)
120 1273,919 1225,51 27,0835 τ HCCC (31) + τ HCCO (35) 121 1286,149 1237,275 5,8389 τ HCCC (48)
122 1294,007 1244,834 536,2498 ν CC (11) + ν OC (42) 123 1300,459 1251,041 0,7045 δ HCC (29) + δ HCO (18) 124 1311,227 1261,4 1,007 δ HCC (41)
125 1328,056 1277,59 1,5314 δ HCC (44) + δ HCO (12) + τ HCOC (11) 126 1330,218 1279,67 5,0516 ν CC (11) + δ HCC (10)
127 1332,075 1281,456 4,0307 δ HCC (33) 128 1336,502 1285,715 1,7415 δ HCC (60)
129 1337,035 1286,227 4,0803 δ HCC (43) + τ HCCC (12) 130 1344,55 1293,457 2,5926 ν CC (11) + δ HCC (22) 131 1351,319 1299,969 86,923 ν CC (48)
148 EK Tablo 11: (Devamı)
132 1360,11 1308,426 9,7301 ν CC (21) + δ HCC (14) 133 1367,597 1315,628 55,183 δ HCC (12)
134 1368,501 1316,498 1,0899 τ HCCC (53)
135 1372,46 1320,307 4,3189 τ HCNC (13) + τ HCCO (10) 136 1383,792 1331,208 72,5655 ν CC (10) + ν NC (24) 137 1388,36 1335,602 1,545 ν CC (22)
138 1404,75 1351,369 1,278 τ HCCC (68)
139 1420,061 1366,099 43,0276 δ HCC (12) + δ HCH (10) + τ HCNC (31) + τ HCCC (24) 140 1421,464 1367,449 4,3069
141 1429,832 1375,498 1,3079 δ HCH (100)
142 1440,728 1385,98 48,2226 τ HCCO (10) + τ HCOC (49) 143 1453,321 1398,095 1,7299 ν CC (35) + δ HCC (12) 144 1462,071 1406,512 5,212 ν CC (40) + δ HCC (10) 145 1494,187 1437,408 69,3567
146 1497,081 1440,192 26,5635 δ HCC (23) + δ HCC (13) 147 1498,513 1441,57 1,0217 δ HCH (87)
148 1502,737 1445,633 0,3602 δ HCH (81) 149 1507,013 1449,746 27,1702 δ HCH (78) 150 1510,265 1452,875 9,8873 δ HCH (73)
151 1515,036 1457,464 5,6048 δ HCH (77) + τ HCCC (15) 152 1515,443 1457,856 1,3427 δ HCH (69)
153 1522,159 1464,317 31,8222 δ HCH (81) 154 1526,375 1468,373 42,5344 δ HCC (20) 155 1526,913 1468,89 2,8556 δ HCH (71) 156 1530,982 1472,805 98,454 δ HCH (28)
149 EK Tablo 11: (Devamı)
157 1531,916 1473,703 4,3243
158 1534,72 1476,401 30,1872 δ HCC (54)
159 1544,935 1486,228 16,2329 δ HCC (10) + δ HCH (37) 160 1595,49 1534,861 166,3301 ν NN (74)
161 1614,364 1553,018 8,9257 ν CC (40) 162 1621,276 1559,667 8,7672 ν CC (38)
163 1628,601 1566,714 0,025 ν CC (16) + δ CCC (10) 164 1628,809 1566,914 0,3393 ν CC (29)
165 1651,98 1589,205 31,2302 ν CC (39) 166 1658,488 1595,466 53,8881 ν CC (31)
167 1664,396 1601,149 82,9687 ν NN (12) + ν CC (20) 168 1675,474 1611,806 16,4512 ν CC (32)
169 3003,347 2889,22 30,7232 ν CH (99) 170 3020,13 2905,365 7,0861 ν CH (100) 171 3024,875 2909,93 3,0374 ν CH (84) 172 3034,666 2919,349 62,3457 ν CH (83) 173 3038,385 2922,926 0,2289 ν CH (97) 174 3039,435 2923,936 51,8285 ν CH (91) 175 3043,278 2927,634 18,7098 ν CH (92) 176 3045,093 2929,38 9,2435 ν CH (89) 177 3046,242 2930,485 3,1225 ν CH (95) 178 3056,607 2940,456 63,4275 ν CH (77) 179 3061,443 2945,108 1,9986 ν CH (95) 180 3071,614 2954,893 0,8028 ν CH (87) 181 3082,461 2965,327 42,7198 ν CH (88)
150 EK Tablo 11: (Devamı)
182 3090,086 2972,662 9,418 ν CH (89) 183 3106,293 2988,254 41,996 ν CH (81) 184 3107,888 2989,789 57,5643 ν CH (91) 185 3112,138 2993,877 43,3365 ν CH (99) 186 3173,741 3053,139 12,9215 ν CH (92) 187 3175,387 3054,722 19,2111 ν CH (88) 188 3179,968 3059,129 0,1357 ν CH (73) 189 3180,815 3059,944 2,2247 ν CH (73) 190 3186,818 3065,719 8,5402 ν CH (92) 191 3188,457 3067,295 0,6583 ν CH (78) 192 3198,609 3077,062 8,9939 ν CH (77) 193 3199,368 3077,792 58,8519 ν CH (77) 194 3202,513 3080,817 6,2777 ν CH (86) 195 3203,396 3081,667 10,1508 ν CH (91) 196 3207,219 3085,345 3,4029 ν CH (95) 197 3208,189 3086,278 47,1024 ν CH (85) 198 3208,988 3087,047 3,5898 ν CH (83) 199 3211,771 3089,724 4,1219 ν CH (95) 200 3225,955 3103,369 9,6084 ν CH (98) 201 3227,003 3104,377 9,1474 ν CH (89)
PED: Potansiyel Enerji Dağılımı, ν; gerilme, δ; düzlem içi bükülme, γ; düzlem dışı bükülme ve τ; burulma.
151
EK Tablo 12: Azo-CF3 (Trans izomeri) moleküle ait deneysel ve DFT/B3LYP metoduyla hesaplanmış teorik FT-IR, IR şiddetleri (km mol-1) ve DFT/B3LYP ile elde edilen titreşim dalga sayılarının (cm-1) PED ile işaretlemeleri. Parantez içindeki PED %10’un üzerindeki değerleri kapsamaktadır. DFT/6-31G(d,p) için ölçekleme faktörü: 0,961 olarak alındı (Bechmark veril bankası, 2022).
Mod
DFT/B3LYP/6-31G(d,p)
(Trans) Deney Modu Türleri İşaretleme [PED] > %10
FT-IR (cm-1) IR Trans Ölçeksiz Ölçekli km mol-1 FT-IR (cm-1)
1 8,1873 7,876183 0,086 τ COCC (30) + τ CCCC (16) + τ CCNC (14)
2 13,7958 13,27156 0,1394 δ COC (11) + δ CCC (25) + δ OCC (12) + γ CCCN (22)
3 17,2129 16,55881 0,0149 τ NNCC (12) + τ CCNN (19) + τ CCOC (12) + τ FCCC (18) + τ CCNC (10) 4 20,5336 19,75332 0,0443 τ CCCN (34) + τ NCCC (13) + τ CNNC (15)
5 25,1024 24,14851 0,0595 τ FCCC (64)
6 34,2709 32,96861 0,0348 δ CNN (12) + δ NNC (14) + δ NCC (10) + γ CCCN (35) 7 37,1402 35,72887 0,0052 τ NNCC (15) + τ CCNN (43)
8 39,7489 38,23844 0,0986 τ CCCN (32) + τ COCC (19) + τ CNNC (17)
9 67,7022 65,12952 0,3027 δ CNN (13) + δ CCN (11) + δ CCC (10) + δ OCC (12) + γ CCCN (20) 10 71,2443 68,53702 0,4633 τ NNCC (15) + τ NCCC (12) + τ CCCC (12)
11 94,7302 91,13045 0,1016
12 102,8314 98,92381 0,2217 τ CCOC (26) + τ CCCC (15) + τ CCCN (13) 13 116,9168 112,474 0,4434 τ CNCC (10) + γ NCCC (18)
14 127,7575 122,9027 0,1471 τ COCC (15) + τ CCCC (16) + τ OCCC (11) + τ CCCN (20) 15 141,7136 136,3285 0,7195 τ NNCC (15) + τ CCNN (15) + γ CCCC (28)
16 146,493 140,9263 1,6234 δ NCC (11) + δ CCC (34)
17 150,9844 145,247 0,0208 τ CCCC (39) + τ CCNC (16) + τ CNCC (17) + γ CCCC (11) 18 166,3872 160,0645 1,514 τ CCOC (29) + τ OCCC (31)
152 EK Tablo 12: (Devamı)
19 182,4348 175,5023 4,0452 δ CCN (13)
20 195,6498 188,2151 1,3164 δ CCC (27)
21 214,4409 206,2921 2,3236 τ NNCC (18) + τ CCCO (32)
22 236,6064 227,6154 0,501 δ NCC (24)
23 265,8579 255,7553 1,9701 τ CCCN (13) + τ CCCC (16) + γ FCFC (10) 24 274,4164 263,9886 1,2174 δ CCN (17) + δ NCC (15)
25 292,9863 281,8528 0,0442 δ CNC (47)
26 298,3841 287,0455 0,0117 τ CCCN (20) + τ CCCC (33) + γ NCCC (16) 27 306,7582 295,1014 0,5353 δ CCC (10) + τ CCCC (11) + τ CCNC (12) 28 350,7395 337,4114 5,018 ν CC (12) + δ CCC (17)
29 379,8608 365,4261 4,2484 δ FCF (16) + τ NCCC (10) 30 382,4637 367,9301 2,2057 τ CCCC (11) + τ NCCC (11) 31 402,0035 386,7274 0,9413 δ FCF (40) + γ FCFC (10)
32 414,2072 398,4673 0,2405 τ CCCC (38)
33 427,6503 411,3996 9,5189
34 432,708 416,2651 0,0937 τ CCCC (10) + τ CCCN (15) 35 434,3528 417,8474 4,5692 τ CCCC (21) + γ CCCC (22)
36 444,1011 427,2253 0,6201 δ FCF (11) + τ CCCO (18) + τ NCCC (21)
37 448,4922 431,4495 15,5914 δ CNC (13)
38 458,0867 440,6794 0,0036 τ CCCC (15) + γ CNCC (24) + γ CCCC (11) + γ NCCC (19) 39 495,8729 477,0297 2,675 δ COC (20) + δ CCC (21)
40 509,7327 490,3629 0,6329 δ FCF (18) + τ CCCC (12) + γ CCOC (11)
41 535,2235 514,885 3,2882 ν CC (13) + δ CCC (18) + δ CCN (19) + δ NCC (10) 42 538,1433 517,6939 8,8305 δ CNN (13) + δ CCN (12) + δ NCC (14)
43 551,5048 530,5476 3,2933 τ HCCC (22) + γ CCOC (17)
153 EK Tablo 12: (Devamı)
44 575,3102 553,4484 3,5791 τ CCCN (16) + τ CCNC (15) + τ CNCC (20) 45 577,5556 555,6085 0,1283 ν FC (12) + δ FCF (15) + γ FCFC (29) 46 578,6695 556,6801 23,6969 δ CCC (11)
47 584,6916 562,4733 0,009 τ CCCN (17) + τ CCCC (45)
48 605,6333 582,6192 0,0456 δ CCN (14) + δ CCC (16) + δ CNC (15) 49 607,4281 584,3458 14,5934 γ FCFC (19) + γ CCCC (13)
50 630,6989 606,7323 3,9584 δ CCC (62)
51 636,815 612,616 3,3503 δ CCN (10) + δ CCN (12)
52 644,1604 619,6823 1,7296 δ CCC (40)
53 654,1966 629,3371 2,7723 δ CCC (48)
54 680,8182 654,9471 33,5978 δ CCC (11)
55 731,9026 704,0903 2,2991 τ CCCC (52) + γ CCOC (16) 56 737,7792 709,7436 24,9852 τ HCCC (12) + τ CCCC (11) 57 744,6821 716,3842 2,7842 ν CC (10) + δ CCC (11)
58 752,5321 723,9359 4,534 δ HCC (19) + τ HCCC (26) + τ HCCO (15) 59 753,8461 725,1999 0,0011 τ HCCC (56) + γ CNCC (10)
60 757,8875 729,0878 4,8214 τ CCCC (61)
61 762,4259 733,4537 31,9694
62 763,2573 734,2535 44,1093 γ CNCC (10)
63 785,8556 755,9931 0,0033 τ HCCC (13) + τ CCCC (10) + γ CCCC (15) 64 794,5349 764,3426 1,3625 δ CCC (12) + δ CNC (15)
65 805,4733 774,8653 0,0149 δ HCC (14) + τ HCCO (12) 66 818,342 787,245 12,7086 ν OC (12) + δ CCC (12)
67 829,8202 798,287 5,0662 τ HCCC (77)
68 856,1561 823,6222 0,2545 τ HCCC (39) + τ HCCN (22)
154 EK Tablo 12: (Devamı)
69 860,0952 827,4116 0,0125 τ HCCC (37) + τ HCCN (20)
70 861,741 828,9948 4,7924 τ HCCC (67)
71 863,2954 830,4902 16,3901 τ HCCC (42) + γ CCOC (13) 72 863,5223 830,7085 6,975 ν CC (15) + δ CCC (10) 73 878,9445 845,5446 68,1861 τ HCCC (72)
74 883,8171 850,2321 0,0424
75 930,0268 894,6858 1,4525 τ HCCC (73)
76 930,0896 894,7462 0,3059 τ HCCC (53) + τ HCCN (15)
77 941,058 905,2978 0,915 δ CNN (14) + δ NNC (14) + δ CCC (10) 78 961,3421 924,8111 1,3679 δ HCC (14) + τ HCCC (14) + τ HCCO (10) 79 968,9121 932,0934 0,4349 τ HCCC (59) + τ CCCC (15)
80 969,985 933,1256 0 τ HCCC (59)
81 971,9298 934,9965 0,0063 τ HCCC (60)
82 985,2449 947,8056 0,0271 τ HCCC (78) + τ CCCC (19)
83 998,1046 960,1766 0,2002 τ HCCC (81)
84 998,8401 960,8842 0,3031 τ HCCC (80)
85 1013,361 974,8537 6,9759 ν CC (67)
86 1018,73 980,0183 4,1191 δ CCC (34)
87 1021,673 982,8491 3,8086 δ CCC (58) + δ HCC (10) 88 1028,327 989,2505 35,2949 δ CCC (82)
89 1047,171 1007,379 2,8488 ν CC (18) + δ CCC (12) 90 1050,715 1010,788 25,6495 ν OC (13) + ν CC (63) 91 1052,682 1012,68 7,4299 ν CC (10) + δ CCC (14) 92 1066,385 1025,862 148,828 1015 ν CC (22) + ν OC (48) 93 1082,453 1041,32 30,1678 ν NC (23) + δ CCC (15)
155 EK Tablo 12: (Devamı)
94 1086,729 1045,433 159,4454 1063 ν CC (32) + ν FC (31)
95 1109,476 1067,316 5,3501 ν CC (45) + δ CCC (20) + δ OCC (11) 96 1126,018 1083,23 26,2429 ν CC (24) + δ HCC (50)
97 1133,879 1090,792 25,0787 ν CC (20) + δ HCC (66)
98 1148,518 1104,874 9,7544 ν CC (22)
99 1157,318 1113,34 2,3482 δ HCC (43)
100 1166,602 1122,272 250,1268 1118 ν NC (11) + δ HCC (19)
101 1168,26 1123,866 9,0166 δ HCO (12)
102 1177,999 1133,235 73,8243 δ HCC (27)
103 1183,368 1138,4 16,867 δ HCC (47)
104 1184,797 1139,775 234,2065 1140 ν FC (63)
105 1189,333 1144,138 0,9799 δ HCC (60)
106 1210,265 1164,275 160,3978 1169 ν FC (67)
107 1216,079 1169,868 8,5801 δ HCC (12) + δ HCO (35) 108 1220,826 1174,434 3,9909 ν NC (14) + δ HCC (21) 109 1252,483 1204,889 10,4613 ν CC (11) + δ CCC (14)
110 1265,078 1217,005 52,9961 δ HCO (13)
111 1271,438 1223,123 24,7931 ν NC (45)
112 1274,854 1226,409 49,1318 τ HCCC (31) + τ HCCO (36) 113 1295,962 1246,715 946,815 1467 ν CC (12) + ν OC (41) 114 1300,878 1251,445 0,0924 δ HCC (29) + δ HCO (19)
115 1326,351 1275,95 9,6151 δ HCC (60)
116 1329,426 1278,908 24,5679 δ HCC (65)
117 1330,849 1280,276 2,2194 δ HCC (47) + δ HCO (12) + τ HCOC (12) 118 1338,703 1287,832 4,0487 δ HCC (46) + τ HCCC (13)
156 EK Tablo 12: (Devamı)
119 1340,171 1289,245 553,5209 ν CC (39)
120 1345,17 1294,054 1,0543 ν CC (10) + δ HCC (24)
121 1367,826 1315,849 55,225 δ HCC (12)
122 1368,529 1316,525 21,66 ν CC (12)
123 1370,64 1318,556 18,8219 ν CC (38) 124 1378,411 1326,031 23,2784 ν CC (35) 125 1384,054 1331,46 72,7731 1375 ν NC (24)
126 1388,398 1335,638 2,6515 ν CC (20) + ν NC (10) + δ CNC (12) 127 1419,473 1365,533 48,6562 δ HCH (12) + τ HCNC (40) + τ HCCC (26)
128 1421,15 1367,146 2,2024 δ HCC (14)
129 1440,641 1385,896 51,996 τ HCCO (11) + τ HCOC (47) 130 1449,917 1394,82 35,0948 ν CC (37) + δ HCC (10) 131 1466,981 1411,236 43,4249 ν CC (40) + δ HCC (10)
132 1494,4 1437,613 70,0647
133 1497,564 1440,657 25,0346 δ HCC (46) 134 1507,404 1450,123 38,1932 1451 δ HCH (70)
135 1509,66 1452,293 5,0437 δ HCH (79)
136 1518,773 1461,06 2,3838 ν NN (24)
137 1522,381 1464,531 23,0504 δ HCH (74)
138 1526,145 1468,151 44,107 δ HCC (10)
139 1531,478 1473,282 18,8129 ν CC (10) 140 1534,073 1475,778 109,1987 1467 δ HCH (62)
141 1548,302 1489,467 8,4006 δ HCH (12)
142 1557,524 1498,338 185,5866 1485 ν NN (36) 143 1622,221 1560,576 54,702 ν CC (47)
157 EK Tablo 12: (Devamı)
144 1628,752 1566,859 0,0478 ν CC (14) + δ CCC (12)
145 1628,84 1566,944 0,3686 ν CC (32)
146 1633,64 1571,561 4,8456 ν CC (52)
147 1652,231 1589,446 31,442 ν CC (39) 148 1664,968 1601,699 281,4874 1596 ν CC (58) 149 1668,573 1605,167 26,8932 ν CC (40) 150 1675,623 1611,95 13,5516 ν CC (35) 151 3008,335 2894,019 30,853 ν CH (98)
152 3038,725 2923,253 0,181 ν CH (97)
153 3045,473 2929,745 7,8109 ν CH (98) 154 3049,182 2933,313 16,3269 ν CH (90) 155 3056,484 2940,337 64,6709 2930 ν CH (75) 156 3071,978 2955,243 0,7317 ν CH (86) 157 3090,387 2972,952 8,7544 ν CH (91) 158 3106,125 2988,092 44,0879 ν CH (80)
159 3180,341 3059,488 0 ν CH (93)
160 3181,161 3060,277 2,2982 ν CH (90)
161 3187,28 3066,163 9,0119 ν CH (99)
162 3188,87 3067,693 0,5457 ν CH (78)
163 3199,354 3077,778 0,2262 ν CH (82) 164 3199,923 3078,326 68,8186 ν CH (77) 165 3205,631 3083,817 9,6104 ν CH (90) 166 3207,773 3085,877 7,4142 ν CH (88)
167 3207,962 3086,059 0,5292 ν CH (90)
168 3208,599 3086,672 48,0501 3050 ν CH (82)
158 EK Tablo 12: (Devamı)
169 3209,364 3087,408 1,727 ν CH (81)
170 3209,894 3087,918 0,0935 ν CH (99)
171 3225,917 3103,332 6,4639 ν CH (99)
172 3230,837 3108,066 14,7776 ν CH (82)
173 3232,158 3109,336 6,3614 ν CH (84)
174 3234,424 3111,516 2,4381 ν CH (93)
PED: Potansiyel Enerji Dağılımı, ν; gerilme, δ; düzlem içi bükülme, γ; düzlem dışı bükülme ve τ; burulma.
EK Tablo 13: Azo-CF3 (Cis izomeri) moleküle ait DFT/B3LYP metoduyla hesaplanmış teorik FT-IR, IR şiddetleri (km mol-1) ve DFT/B3LYP
ile elde edilen titreşim dalga sayılarının (cm-1) PED ile işaretlemeleri. Parantez içindeki PED %10’un üzerindeki değerleri kapsamaktadır.
DFT/6-31G(d,p) için ölçekleme faktörü: 0,961 olarak alındı (Bechmark veril bankası, 2022).
Mod
DFT/B3LYP/6-31G(d,p) (cis)
Modu Türleri İşaretleme [PED] > %10 FT-IR (cm-1) IR
Ölçeksiz Ölçekli km mol-1
1 7,3157 7,037703 0,128 τ CCNN (12) + τ NCCC (14) + τ CCOC (13) + τ COCC (22) + τ CCCO (16) 2 9,3864 9,029717 0,0085 τ CNCC (18) + τ CCOC (16) + τ CCCC (29)
3 16,2121 15,59604 0,282 τ CNCC (10) + τ NCCC (17)
4 19,3157 18,5817 0,1507 δ NCC (14) + δ CCC (31) + τ CCNC (11) 5 24,0548 23,14072 0,0167 τ FCCC (81)
6 32,476 31,24191 0,1766 τ CNCC (10) + τ CCOC (24) 7 42,806 41,17937 0,6569 τ NNCC (19) + τ CCNN (33)
8 51,7158 49,7506 0,5216 δ CCO (12) + δ COC (13) + τ CCNC (12) 9 63,0832 60,68604 0,07 τ NNCC (32) + τ CCCN (11)
159 EK Tablo 13: (Devamı)
10 79,6921 76,6638 1,1739 τ CCCN (13) + τ CCCC (17) 11 91,2031 87,73738 1,2375 τ COCC (14) + γ CCCC (10)
12 107,8983 103,7982 0,9668 τ CCCN (11) + τ CCNC (14) + γ CNCC (14) + γ CCCN (14) 13 121,6187 116,9972 0,8174 τ CCNN (10) + τ NCCC (16) + τ COCC (11)
14 127,0424 122,2148 0,6092 τ CCOC (15) + τ CCCC (13) 15 137,7433 132,5091 0,9039 δ CCC (14)
16 148,1299 142,501 2,1217
17 151,01 145,2716 0,0621 τ CCCN (39) + τ CCCC (13) + τ CCNC (10) 18 160,118 154,0335 0,4409 τ COCC (23) + τ CCCO (26)
19 177,3412 170,6022 6,1337 δ CCC (27) 20 202,6317 194,9317 1,759
21 228,5979 219,9112 0,014 δ CCN (26)
22 248,6366 239,1884 0,1808 τ OCCC (11) + γ FCFC (11) 23 254,0123 244,3598 3,8768
24 287,9186 276,9777 0,0455 δ CNC (43) + τ HCNC 10 25 294,7437 283,5434 2,8884 γ CCCN (11)
26 298,2942 286,959 0,0132 τ CCCN (12) + τ CCCC (26) + τ CCCN (24) + τ CCNC (12) 27 316,3048 304,2852 3,4102 δ NCC (10)
28 348,8439 335,5878 0,5803 δ CCO (10) + δ CCC (17)
29 350,7054 337,3786 3,6336 δ FCF (13) + τ CCCN (12) + γ NCCC (10) 30 393,2848 378,34 2,7074 δ NCC (16)
31 400,3811 385,1666 3,5901 δ FCF (48)
32 412,1508 396,4891 0,1567 δ FCF (10) + τ CCCC (40) 33 418,3182 402,4221 0,857 δ FCF (12) + τ CCCC (14) 34 428,6123 412,325 5,0384 τ CCCC (46) + τ OCCC (24)
160 EK Tablo 13: (Devamı)
35 434,0089 417,5166 2,9389 τ CCCC (28) + γ CCCC (19) 36 441,2333 424,4664 2,1013
37 458,126 440,7172 0,006 γ CCCC (20) + γ CNCC (31) 38 477,4539 459,3107 23,4516 δ FCF (12)
39 498,6847 479,7347 0,526 δ COC (16) + δ CCC (18) 40 512,7753 493,2898 3,6991 τ OCCC (11) + γ CCOC (27)
41 535,3801 515,0357 3,2428 ν CC (12) + δ CCN (23) + δ CCC (17) + δ CCN (10) 42 538,1295 517,6806 13,7854 δ COC (12)
43 565,8645 544,3616 8,7483 ν NC (13) + δ FCF (12)
44 572,5193 550,7636 2,1504 ν FC (24) + δ FCF (19) + γ FCFC (31) 45 575,528 553,6579 1,4486 τ CCCN (26) + τ CCCC (16) + τ CCNC (10) 46 584,8097 562,5869 0,0107 τ CCCC (47) + τ CCCN (14)
47 595,7325 573,0947 5,6415 δ CCC (11) 48 605,2771 582,2766 0,0798 δ CCC (34)
49 616,4949 593,0681 15,4527 τ CNNC (22) + γ FCFC (11) 50 630,9403 606,9646 3,8165 δ CCC (62)
51 635,0108 610,8804 3,9545 δ NCC (10) 52 644,426 619,9378 1,8812 δ CCC (25) 53 653,24 628,4169 1,1835 δ CCC (36) 54 702,9526 676,2404 5,4248 τ CCCC (13) 55 728,8586 701,162 9,7175
56 734,6861 706,768 8,8075 τ CCCC (25) 57 737,7878 709,7519 24,5098 τ HCCC (24) 58 745,0943 716,7807 2,9094 δ CCC (10)
59 751,0872 722,5459 4,3067 δ HCC (19) + τ HCCC (28) + τ HCCO (15)
161 EK Tablo 13: (Devamı)
60 753,8456 725,1995 0,01 τ HCCC (56) 61 754,2121 725,552 1,3064 τ CCCC (36) 62 762,9004 733,9102 74,979 τ HCCC (48)
63 786,0703 756,1996 0,0071 τ HCCC (10) + τ CCCC (38) 64 794,3431 764,1581 1,4001 δ CCC (10)
65 797,8206 767,5034 7,623
66 803,9516 773,4014 1,0018 δ HCC (13) + τ HCCO (13) 67 825,2309 793,8721 32,8172 ν NC (10) + δ CCC (14) 68 827,6669 796,2156 12,3741 τ HCCC (83)
69 849,0666 816,8021 2,3784 τ HCCC (86)
70 852,1494 819,7677 35,8521 τ HCCC (27) + γ CCOC (17) 71 855,9482 823,4222 0,2367 τ HCCC (60) + τ HCCN (24) 72 860,0567 827,3745 0,0054 τ HCCC (45) + τ HCCN (22) 73 862,7062 829,9234 3,0875 ν CC (11) + τ HCCC (26) 74 882,3345 848,8058 4,4296
75 891,9653 858,0706 73,1977 δ CNN (10) + δ NNC (14) + τ HCCC (12) 76 929,5511 894,2282 1,1474 τ HCCC (84)
77 930,0133 894,6728 0,4434 τ HCCC (59) + τ HCCN (15) 78 958,2385 921,8254 2,1591 δ HCC (11) + τ HCCC (21) 79 964,7584 928,0976 0,7317 τ HCCC (46) + τ CCCC (10) 80 967,7723 930,997 1,005 τ HCCC (81)
81 969,7372 932,8872 0,0038 τ HCCC (54) 82 971,6491 934,7264 0,0074 τ HCCC (43) 83 972,2907 935,3437 5,7167 τ HCCC (85)
84 975,9309 938,8455 0,2664 τ HCCC (76) + τ CCCC (12)
162 EK Tablo 13: (Devamı)
85 1012,758 974,2729 6,7513 ν CC (67) 86 1018,64 979,9319 4,0925 δ CCC (45)
87 1022,756 983,8916 1,5293 δ HCC (10) + δ CCC (55) 88 1029,77 990,6385 26,4714 δ CCC (80)
89 1046,495 1006,728 1,693 ν CC (16) + δ CCC (14) 90 1050,776 1010,847 20,4807 ν OC (14) + ν CC (63)
91 1051,877 1011,905 7,2538 ν CC (13) + δ HCC (10) + δ CCC (13) 92 1066,163 1025,649 107,1682 ν CC (22) + ν OC (46)
93 1081,933 1040,82 20,9014 ν NC (23) + δ CCC (12) 94 1088,342 1046,985 111,6129 ν CC (34) + ν FC (31)
95 1109,29 1067,137 1,6901 ν CC (46) + δ CCO (10) + δ CCC (10) 96 1131,014 1088,036 48,0045 ν CC (24) + δ HCC (49)
97 1141,199 1097,834 4,67 ν CC (22) + δ HCC (60) 98 1147,484 1103,879 10,2817 ν CC (12)
99 1149,446 1105,767 121,6363 ν NC (27) + δ HCC (12) 100 1157,323 1113,344 3,2772 δ HCC (34)
101 1167,931 1123,549 8,6718 δ HCO (11) + τ CNCC (10) 102 1176,439 1131,734 16,353 ν NC (14) + δ HCC (22) 103 1182,574 1137,636 20,3727 δ HCC (59)
104 1183,833 1138,847 276,3235 ν FC (68) 105 1189,144 1143,957 0,9757 δ HCC (58) 106 1208,254 1162,34 57,3926 δ HCC (28) 107 1209,433 1163,475 99,9477 ν FC (51)
108 1212,908 1166,818 10,125 ν CC (12) + δ HCC (17) + δ HCC (14) 109 1215,871 1169,667 8,8531 δ HCC (12) + δ HCO (33)
163 EK Tablo 13: (Devamı)
110 1251,648 1204,085 9,7669 ν CC (11) + δ CCC (13) 111 1264,576 1216,522 52,32 δ HCO (12)
112 1273,285 1224,901 20,4464 τ HCCC (31) + τ HCCO (36) 113 1298,994 1249,632 573,3137 ν CC (10) + ν OC (40) 114 1299,581 1250,197 10,2331 δ HCC (29) + δ HCO (19)
115 1328,301 1277,826 1,1102 δ HCC (45) + δ HCO (12) + τ HCOC (12) 116 1328,931 1278,432 33,7357 ν CC (11) + δ HCC (57)
117 1331,32 1280,73 3,6202 δ HCC (67)
118 1335,678 1284,922 3,288 δ HCC (46) + τ HCCC (13) 119 1341,192 1290,227 405,5467 ν CC (34) + δ HCC (11) 120 1344,741 1293,641 1,8509 ν CC (11) + δ HCC (22) 121 1350,079 1298,776 60,3032 ν CC (45)
122 1358,611 1306,983 52,0428 ν CC (35) 123 1367,398 1315,437 55,9974 δ HCC (12)
124 1371,654 1319,531 4,1983 τ HCNC (10) + τ HCCO (10) 125 1383,575 1330,999 71,5388 ν NC (37)
126 1388,202 1335,45 1,4652 ν CC (22)
127 1418,111 1364,223 44,1511 δ HCH (12) + τ HCNC (39) + τ HCCC (25) 128 1421,049 1367,049 2,2957 δ HCC (12)
129 1439,987 1385,268 44,7087 τ HCCO (11) + τ HCOC (47) 130 1448,461 1393,42 10,6103 ν CC (42) + δ HCC (11) 131 1464,326 1408,682 9,7096 ν CC (44) + δ HCC (10) 132 1493,687 1436,927 64,8575 ν CC (10) + δ HCC (10) 133 1497,215 1440,321 25,5254 δ HCC (47)
134 1506,288 1449,049 37,3435 δ HCH (76)
164 EK Tablo 13: (Devamı)
135 1508,754 1451,421 8,2068 δ HCH (77) 136 1520,506 1462,727 28,1441 δ HCH (84) 137 1526,388 1468,385 43,6722 δ HCC (10) 138 1530,473 1472,315 90,2768 δ HCH (49) 139 1531,565 1473,365 4,9212
140 1537,112 1478,702 5,7616 δ HCC (42)
141 1544,118 1485,441 15,7434 δ HCC (12) + δ HCH (28) 142 1597,07 1536,381 291,0802 ν NN (71)
143 1616,041 1554,632 12,3825 ν CC (38) 144 1622,868 1561,199 6,5563 ν CC (41)
145 1628,571 1566,685 0,0965 ν CC (21) + δ CCC (26) 146 1628,979 1567,078 0,2816 ν CC (39)
147 1652,319 1589,53 31,1496 ν CC (38) 148 1662,332 1599,163 34,1785 ν CC (32)
149 1665,253 1601,973 129,1716 ν NN (15) + ν CC (30) 150 1675,697 1612,02 15,3021 ν CC (34)
151 3006,452 2892,207 28,5908 ν CH (99) 152 3037,819 2922,382 0,0235 ν CH (97) 153 3044,628 2928,932 7,4973 ν CH (81) 154 3047,537 2931,731 16,6355 ν CH (90) 155 3055,602 2939,489 64,7008 ν CH (74) 156 3071,192 2954,487 0,664 ν CH (86) 157 3089,752 2972,341 8,1427 ν CH (96) 158 3105,35 2987,347 43,3788 ν CH (90) 159 3180,309 3059,457 0,0786 ν CH (90)
165 EK Tablo 13: (Devamı)
160 3181,044 3060,164 2,4368 ν CH (69) 161 3187,109 3065,999 8,2086 ν CH (89) 162 3188,694 3067,524 0,3833 ν CH (78) 163 3198,556 3077,011 7,8046 ν CH (84) 164 3199,282 3077,709 59,6372 ν CH (75) 165 3204,538 3082,765 2,9061 ν CH (100) 166 3205,994 3084,166 4,2865 ν CH (87) 167 3206,257 3084,419 1,2089 ν CH (95) 168 3208,313 3086,397 47,7532 ν CH (75) 169 3209,063 3087,119 2,8799 ν CH (82) 170 3210,551 3088,55 2,8738 ν CH (95) 171 3220,006 3097,645 3,9547 ν CH (95) 172 3222,785 3100,319 3,9905 ν CH (95) 173 3231,246 3108,459 14,2937 ν CH (91) 174 3232,459 3109,625 1,5956 ν CH (90)
PED: Potansiyel Enerji Dağılımı, ν; gerilme, δ; düzlem içi bükülme, γ; düzlem dışı bükülme ve τ; burulma.
166
EK Tablo 14: Azo-COEt (Trans izomeri) moleküle ait deneysel ve DFT/B3LYP metoduyla hesaplanmış teorik FT-IR, IR şiddetleri (km mol-1) ve DFT/B3LYP ile elde edilen titreşim dalga sayılarının (cm-1) PED ile işaretlemeleri. Parantez içindeki PED %10’un üzerindeki değerleri kapsamaktadır. DFT/6-31G(d,p) için ölçekleme faktörü: 0,961 olarak alındı (Bechmark veril bankası, 2022).
Mod
DFT/B3LYP/6-31G(d,p)
(Trans) Deney
Modu Türleri İşaretleme [PED] > %10
FT-IR (cm-1) IR Trans
Ölçeksiz Ölçekli km mol-1 FT-IR (cm-1)
1 5,3667 5,162765 0,0215 τ COCC (30) + τ CCCC (23) + τ CCNC (21)
2 13,379 12,8706 0,2049 γ CCCN (14)
3 14,3185 13,7744 0,6984 τ CCOC (11) + τ OCCC (11)
4 18,8282 18,11273 0,1181 τ CCCN (13) + τ NCCC (14) + τ CNNC (16) + τ CCCN (20) + τ CCNC (11) 5 29,0995 27,99372 0,0407 τ NNCC (13) + τ CCNN (33) + τ OCCC (10) + τ CCCN (11)
6 32,123 30,90233 0,154 δ CNN (11) + δ NNC (12) + γ CCCN (30) 7 33,9782 32,68703 0,0114 τ CCCN (12) + τ CCNN (12) + τ COCC (14) 8 51,7426 49,77638 0,1556 τ OCCC (47) + τ CCOC (13)
9 58,4645 56,24285 0,3219 τ OCCC (14) + τ COCC (26) 10 65,7941 63,29392 0,73 δ CNN (10) + γ CCCN (14)
11 79,9421 76,9043 1,5099 τ COCC (18)
12 93,7224 90,16095 0,1149 τ CCOC (12)
13 97,6003 93,89149 0,1763 τ OCCC (10) + τ CCOC (28)
14 105,7555 101,7368 0,202 τ NNCC (11) + τ CCOC (17) + τ CCCN (10) 15 116,0475 111,6377 0,5763 τ CNCC (16)
16 125,1326 120,3776 0,0588 τ COCC (20) + τ CCCC (17) + τ OCCC (10) + τ CCCN (18) 17 134,5504 129,4375 0,4593 δ OCC (14) + δ CCC (20) + δ CCC (11)
18 150,909 145,1745 0,0067 τ CCCC (37) + τ CCNC (16) + τ CNCC (12) + γ CCCC (11)
167 EK Tablo 14: (Devamı)
19 161,7751 155,6276 0,3894 τ CCOC (29) + τ OCCC (27) 20 171,8684 165,3374 3,7081 γ CCCC (13)
21 175,4994 168,8304 4,5594
22 192,1191 184,8186 0,1658
23 213,4696 205,3578 2,6664 τ NNCC (17) + τ CCCO (31)
24 232,1983 223,3748 0,6759
25 244,8514 235,547 0,8852 δ CCC (10) + τ HCCO (15) 26 263,4347 253,4242 0,4217 δ CCN (18) + δ NCC (16)
27 293,1963 282,0548 0,0577 δ CNC (46)
28 298,2244 286,8919 0,0134 τ CCCN (24) + τ CCCC (16) + τ CNCC (15) + γ NCCC (10) 29 306,3422 294,7012 0,1189 δ CCC (12) + τ CCCC (11) + τ CCNC (13)
30 322,6401 310,3798 1,8347 τ CCCN (23) + γ CCCC (16)
31 348,0503 334,8244 2,7788 δ COC (15)
32 349,5642 336,2808 16,0191 δ OCO (15) + δ CCC (11) + δ COC (21)
33 387,7666 373,0315 3,3728 δ CCN (15)
34 395,3978 380,3727 0,4298 τ CCCC (23) + τ NCCC (15) + γ CCOC (13)
35 413,3738 397,6656 1,556 δ CCO (17)
36 424,6006 408,4658 0,2233 τ CCCC (44)
37 433,8703 417,3832 2,8966 τ CCCC (19) + γ CCCC (12) + γ NCCC (10) 38 437,7128 421,0797 1,8575 τ CCCO (11)
39 439,7613 423,0504 0,7413 τ CCCO (15) + τ NCCC (14)
40 457,1026 439,7327 28,6979
41 457,3324 439,9538 0,0329 τ CCCC (17) + γ CNCC (28) 42 485,149 466,7133 14,8901 δ OCC (18) + δ CCO (16)
43 504,4897 485,3191 2,0246 δ OCC (11) + δ COC (17) + δ CCC (15)
168 EK Tablo 14: (Devamı)
44 515,6832 496,0872 0,7459 τ CCCC (14) + γ CCOC (16)
45 535,2522 514,9126 3,2626 ν CC (13) + δ CCN (15) + δ NCC (22) 46 546,5967 525,826 4,482 δ CNN (12) + δ CCN (16) + δ NCC (12) 47 562,8144 541,4275 7,0089 τ HCCC (20) + τ CNNC (13) + γ CCOC (11) 48 575,6279 553,754 1,6094 τ CCCN (15) + τ CCNC (14) + γ NCCC (20) 49 584,7217 562,5023 0,0101 τ CCCN (17) + γ CCCC (23)
50 585,5779 563,3259 42,536 δ CCC (11)
51 605,849 582,8267 0,0683 δ CCC (21) + δ CNC (16)
52 630,7167 606,7495 3,9755 δ CCC (41)
53 637,4119 613,1902 2,0896 δ CCN (11)
54 643,1326 618,6936 1,0913 δ CCC (53)
55 653,3787 628,5503 6,8029 δ CCC (38)
56 695,6994 669,2628 9,8689 δ OCO (13)
57 703,5374 676,803 17,3167 τ CCCC (51) + γ OCOC (25) 58 735,4066 707,4611 9,4212 τ CCCC (56) + γ CCOC (17) 59 737,6022 709,5733 26,2761 τ HCCC (11) + τ CCCC (16)
60 744,5414 716,2488 2,6278 ν CC (14)
61 751,9639 723,3893 4,303 δ HCC (18) + τ HCCC (27) + τ HCCO (15)
62 753,5507 724,9158 0,0094 τ HCCC (52)
63 762,7094 733,7264 74,7977 τ HCCC (43)
64 780,1069 750,4628 9,3095 τ CCCC (15) + γ OCOC (26)
65 783,6437 753,8652 6,2919 γ OCOC (15)
66 785,6204 755,7668 0,0118 τ CCCC (10) + γ NCCC (17) 67 794,4973 764,3064 1,8422 δ CCC (24) + δ CNC (15) 68 804,1331 773,576 1,10E-03 δ HCC (14) + τ HCCO (12)
169 EK Tablo 14: (Devamı)
69 813,818 782,8929 8,4253 ν OC (10) + δ CCC (20)
70 828,9285 797,4292 5,9352 τ HCCC (77)
71 852,4102 820,0186 16,1546 ν CC (11) + δ OCO (10) + τ HCCO (11) 72 855,6999 823,1833 0,4854 τ HCCC (56) + τ HCCN (22)
73 859,7455 827,0752 0,017 τ HCCC (52) + τ HCCN (25) 74 862,7679 829,9827 34,6457 τ HCCC (50) + γ CCOC (22)
75 867,6447 834,6742 0,0467 τ HCCC (98)
76 868,6012 835,5944 1,2266
77 882,7731 849,2277 1,7547 δ CCC (10)
78 888,4589 854,6975 4,8927 ν CC (22) + ν OC (32) + τ HCCO (10) 79 891,8085 857,9198 29,7451 τ HCCC (56)
80 929,4993 894,1783 1,1124 τ HCCC (82)
81 929,6866 894,3585 0,6864 τ HCCC (55) + τ HCCN (15) + τ CCCC (13) 82 941,307 905,5373 1,4932 δ CNN (14) + δ NNC (14) + δ CCC (11) 83 958,9874 922,5459 1,3386 δ HCC (14) + τ HCCC (11) + τ HCCO (11) 84 967,4075 930,646 0,5308 τ HCCC (63) + τ CCCC (16)
85 969,4843 932,6439 0,002 τ HCCC (58)
86 971,4425 934,5277 0,0073 τ HCCC (57)
87 997,3221 959,4239 0,3206 τ HCCC (87) + τ CCCC (10) 88 999,3007 961,3273 0,0199 τ HCCC (67) + τ CCCC (16) 89 1004,694 966,5156 0,1764 τ HCCC (69) + τ CCCC (11)
90 1013,44 974,929 7,0078 ν CC (67)
91 1018,617 979,9091 4,1624 δ CCC (40)
92 1020,913 982,1182 3,7267 δ CCC (58) + δ HCC (10) 93 1026,527 987,5185 3,4605 ν CC (12) + δ CCC (65)
170 EK Tablo 14: (Devamı)
94 1036,415 997,0314 38,5493 ν CC (34) + ν OC (26) 95 1047,21 1007,416 2,9212 ν CC (10) + δ CCC (11) 96 1051,005 1011,067 25,324 ν OC (12) + ν CC (62) 97 1052,635 1012,635 7,3876 ν CC (17) + δ CCC (12) 98 1066,919 1026,376 150,0931 1023 ν CC (23) + ν OC (47) 99 1082,165 1041,042 26,6885 ν NC (22) + δ CCC (25)
100 1109,335 1067,18 9,523 ν CC (44) + δ CCC (10) + δ OCC (11) + δ CCC (11) 101 1118,244 1075,751 13,3602 ν CC (19) + τ HCCO (31)
102 1125,545 1082,775 49,9004 ν CC (12) + δ HCC (42) 103 1132,646 1089,605 58,8801 ν CC (10) + δ HCC (57) 104 1139,865 1096,55 223,6562 ν OC (29) + δ HCC (11) 105 1148,23 1104,597 10,0595 ν CC (22) + δ HCC (10)
106 1157,572 1113,584 2,1805 δ HCC (35)
107 1164,593 1120,339 303,446 ν NC (20) + δ HCC (27) 108 1168,236 1123,843 8,8833 δ HCO (11)
109 1176,58 1131,87 40,3836 δ HCC (27)
110 1183,194 1138,233 16,861 δ HCC (58)
111 1189,231 1144,04 0,9536 δ HCC (55)
112 1204,716 1158,937 43,3419 δ HCO (16) + τ HCCO (38) 113 1216,223 1170,006 8,4425 δ HCC (13) + δ HCO (34) 114 1218,135 1171,845 5,0434 ν NC (16) + δ HCC (10)
115 1252,702 1205,099 10,3875
116 1264,957 1216,889 53,1988 δ HCO (12)
117 1270,596 1222,313 98,4484 ν NC (44)
118 1273,217 1224,835 44,2746 τ HCCC (32) + τ HCCO (35)
171 EK Tablo 14: (Devamı)
119 1292,497 1243,382 1561,13 1250 ν OC (31)
120 1300,312 1250,901 0,8359 δ HCC (28) + δ HCO (19) 121 1301,9 1252,428 175,0729 1274 ν OC (26) + ν CC (20)
122 1323,244 1272,96 0,6441 δ HCC (71)
123 1326,815 1276,396 38,8404 δ HCC (66)
124 1327,695 1277,242 2,3092 δ HCC (45) + δ HCO (12) + τ HCOC (11) 125 1335,138 1284,402 3,8151 δ HCC (40) + τ HCCC (13)
126 1337,476 1286,652 25,0252 δ HCO (53) + τ HCOC (28)
127 1345,145 1294,03 1,5488 δ HCC (23)
128 1367,833 1315,855 54,9585
129 1368,377 1316,379 23,8867 ν CC (10)
130 1370,954 1318,858 25,4225 ν CC (46)
131 1378,007 1325,642 35,3092 ν CC (33) 132 1383,917 1331,328 76,9798 1335 ν NC (24)
133 1388,42 1335,66 1,9472 ν CC (20)
134 1408,908 1355,369 32,8187 δ HCH (45) + τ HCOC (34)
135 1420,269 1366,298 44,6461 δ HCH (11) + τ HCNC (39) + τ HCCC (10)
136 1421,466 1367,45 5,2428 δ HCC (21)
137 1432,669 1378,228 9,3053 δ HCH (27) + τ HCOC (43) 138 1440,55 1385,809 54,3145 τ HCCO (11) + τ HCOC (48) 139 1448,186 1393,155 15,6243 ν CC (40)
140 1465,629 1409,935 59,2657 ν CC (39) + δ HCC (10) 141 1494,472 1437,682 70,8466
142 1497,403 1440,502 25,5395 δ HCC (37)
143 1500,297 1443,285 21,6629 δ HCH (75) + τ HCCO (10)
172 EK Tablo 14: (Devamı)
144 1503,066 1445,949 9,7925 δ HCH (82)
145 1507,022 1449,755 29,5005 δ HCH (74)
146 1509,32 1451,966 13,3881 δ HCH (76)
147 1514,501 1456,95 6,9879 ν NN (26) + δ HCC (11) 148 1521,697 1463,872 34,612 δ HCH (80)
149 1522,444 1464,591 4,092 δ HCH (67) + τ HCCO (11) 150 1526,364 1468,362 44,1066 δ HCC (21)
151 1531,526 1473,328 22,0201
152 1533,154 1474,894 105,4354 1450 δ HCH (57)
153 1542,539 1483,923 9,337 ν NN (10) + δ HCC (10) + δ HCH (10) 154 1553,653 1494,614 210,2566 1502 ν NN (28) + δ HCH (12)
155 1619,992 1558,432 20,9942 ν CC (52) 156 1625,629 1563,855 39,1448 ν CC (42)
157 1628,778 1566,885 0,0546 ν CC (35) + δ CNC (10) 158 1628,966 1567,065 0,3289 ν CC (16) + δ CCC (10)
159 1652,129 1589,348 31,4452 ν CC (35)
160 1660,809 1597,698 28,7075 ν CC (41) 161 1664,289 1601,046 315,2192 1601 ν CC (59) 162 1675,561 1611,889 14,0393 ν CC (13) 163 1790,614 1722,57 305,3885 1714 ν OC (86)
164 3007,067 2892,799 32,2518 ν CH (99)
165 3037,576 2922,148 0,0726 ν CH (96) 166 3044,721 2929,021 10,7226 ν CH (81)
167 3047,752 2931,937 16,6036 ν CH (90)
168 3055,131 2939,036 21,1802 ν CH (99)
173 EK Tablo 14: (Devamı)
169 3056,772 2940,615 61,9155 ν CH (80)
170 3070,719 2954,032 0,6595 ν CH (88) 171 3083,397 2966,227 37,978 2948 ν CH (98) 172 3089,983 2972,564 10,7054 ν CH (88)
173 3105,659 2987,644 42,317 ν CH (82)
174 3124,274 3005,552 25,4446 ν CH (96) 175 3134,422 3015,314 11,4981 ν CH (99)
176 3154,071 3034,216 24,2744 ν CH (99)
177 3180,033 3059,192 0,0201 ν CH (91) 178 3180,782 3059,912 2,4091 ν CH (89)
179 3186,97 3065,865 8,3764 ν CH (90)
180 3188,554 3067,389 0,4491 ν CH (78) 181 3198,363 3076,825 11,0819 ν CH (78) 182 3199,218 3077,647 58,1347 3050 ν CH (81) 183 3205,843 3084,021 10,6621 ν CH (90)
184 3208,035 3086,13 0,3857 ν CH (85)
185 3208,087 3086,18 3,0176 ν CH (90)
186 3208,103 3086,195 48,5058 ν CH (73)
187 3208,852 3086,916 2,2614 ν CH (81) 188 3221,031 3098,632 1,4083 ν CH (99) 189 3225,839 3103,257 2,9024 ν CH (99)
190 3231,07 3108,289 5,0545 ν CH (90)
191 3231,858 3109,047 18,6344 ν CH (91) 192 3234,759 3111,838 3,2178 ν CH (99)
PED: Potansiyel Enerji Dağılımı, ν; gerilme, δ; düzlem içi bükülme, γ; düzlem dışı bükülme ve τ; burulma.
174
EK Tablo 15: Azo-COEt (Cis izomeri) moleküle ait DFT/B3LYP metoduyla hesaplanmış teorik FT-IR, IR şiddetleri (km mol-1) ve DFT/B3LYP ile elde edilen titreşim dalga sayılarının (cm-1) PED ile işaretlemeleri. Parantez içindeki PED %10’un üzerindeki değerleri kapsamaktadır.
DFT/6-31G(d,p) için ölçekleme faktörü: 0,961 olarak alındı (Bechmark veril bankası, 2022).
Mod
DFT/B3LYP/6-31G(d,p)
(Cis) Modu Türleri İşaretleme
[PED] > %10 FT-IR (cm-1) IR
Ölçeksiz Ölçekli km mol-1
1 6,9894 6,723803 0,1148 τ CCNN (11) + τ CCOC (17) + τ COCC (17)
2 8,2625 7,948525 0,0212 τ CCNN (11) + τ CNCC (24) + τ CCCO (10) + τ CCCC (26) 3 15,556 14,96487 0,2008 τ NCCC (20) + τ CCCO (10)
4 19,2499 18,5184 0,3617 δ NCC (13) + δ CCO (10) + δ CCC (30) 5 28,3886 27,30983 0,3214 τ NNCC (20) + τ OCCC (21)
6 34,2263 32,9257 0,1038 τ NNCC (11) + τ OCCC (18) + τ CCOC (18) 7 40,9307 39,37533 0,6867 τ CCNN (22)
8 52,2912 50,30413 0,5182 τ OCCC (11) + τ CCOC (10) + τ COCC (12) 9 59,351 57,09566 0,572 τ COCC (18)
10 71,2022 68,49652 0,0423 τ NNCC (14) + τ CCCN (20) + τ OCCC (17) + τ CNNC (12) 11 85,0925 81,85899 0,2614 τ NNCC (11) + τ COCC (14) + τ CCCC (16)
12 95,1379 91,52266 2,4678 τ OCCC (23) + τ CCOC (33) 13 102,2993 98,41193 0,677 τ COCC (13)
14 109,5387 105,3762 1,9322 τ COCC (12) 15 122,3455 117,6964 1,606 δ CCC (12) 16 125,2274 120,4688 1,4862 τ NCCC (12) 17 139,4909 134,1902 1,8588 δ CCC (13)
18 150,9625 145,2259 0,1016 τ CCCC (11) + τ CCCN (29) + τ CCNC (14)
175 EK Tablo 15: (Devamı)
19 153,0515 147,2355 0,8492 τ CCCN (11) 20 158,7121 152,681 0,6777
21 170,544 164,0633 3,0677 τ COCC (18) + τ CCCO (18) 22 207,1627 199,2905 1,8166 δ CCN (12) + δ COC (11) 23 223,6396 215,1413 3,5324 δ CCN (13
24 232,3762 223,5459 2,7122 δ CCN (16) + τ HCCO (10)
25 255,1634 245,4672 2,5845 δ NCC (14) + τ HCCO (10) + τ OCCC (10) 26 288,7912 277,8171 0,8484 ν CC (11) + γ CCCC (10)
27 293,0416 281,906 0,0761 δ CNC (38) 28 297,7568 286,442 2,5963 τ CCCC (16)
29 298,2851 286,9503 1,5856 τ CCCN (10) + τ CCNC (10) + τ CCCC (11) 30 313,052 301,156 5,3315 δ CCN (10) + γ CCCN (11)
31 339,1545 326,2666 15,4616 δ COC (33) 32 353,4734 340,0414 3,0803 δ CCC (15) 33 376,9593 362,6348 2,7809
34 397,555 382,4479 1,3223 δ NCC (14)
35 415,8385 400,0366 2,2934 τ HCCC (10) + τ CCCC (53) 36 428,0865 411,8192 4,2682 τ CCCC (70)
37 432,4442 416,0113 1,4849 δ CCO (36)
38 433,9249 417,4358 2,3495 τ CCCC (12) + γ CNCC (10) + γ CCCC (23) 39 439,7686 423,0574 1,2288 ν CC (10)
40 457,9723 440,5694 0,0033 τ CCCC (12) + τ CCNC (11) + γ CNCC (29) + γ CCCC (15) 41 471,1377 453,2345 21,916
42 493,7315 474,9697 11,8456 δ OCC (25) + δ CCO (13) 43 499,8664 480,8715 1,3297 δ COC (15) + δ CCC (18)
176 EK Tablo 15: (Devamı)
44 516,8029 497,1644 0,9136 τ OCCC (11) + γ CCOC (28)
45 535,3114 514,9696 3,268 ν CC (12) + δ CCN (33) + δ CCC (17) 46 544,0164 523,3438 17,769 δ CCC (10) + δ COC (12)
47 575,6416 553,7672 1,6101 τ CCCN (29) + τ CCCC (28) + τ CCNC (10) 48 584,5931 562,3786 0,0094 τ CCCN (17) + τ CCCC (39)
49 585,9801 563,7129 5,6414 ν NC (16) 50 605,8196 582,7985 0,0646 δ CCC (34)
51 609,9775 586,7984 5,7062 δ CCC (15) + τ CNNC (23) 52 630,8038 606,8333 3,9691 δ CCC (63)
53 635,1574 611,0214 4,8247 δ NCC (10) 54 644,5174 620,0257 2,7016 δ CCC (26) 55 653,9228 629,0737 0,1925 δ CCC (35) 56 691,2961 665,0268 10,4506 τ CCCC (34) 57 721,3068 693,8971 21,7306 γ OCOC (27) 58 731,9009 704,0887 10,8219 τ CCCC (25) 59 738,08 710,033 24,0661 τ HCCC (14)
60 745,167 716,8507 3,6956 ν CC (10) + δ CCC (10)
61 752,1992 723,6156 4,4366 δ HCC (19) + τ HCCC (27) + τ HCCO (15) 62 753,6789 725,0391 0,011 τ HCCC (56)
63 759,0606 730,2163 1,0104 ν NC (10) + δ OCO (12) + δ CCC (15) 64 762,7246 733,7411 72,45 τ HCCC (48) + γ CNCC (11)
65 772,5283 743,1722 25,555 γ OCOC (29)
66 786,3203 756,4401 0,0084 τ HCCC (10) + τ CCCC (40) + γ CCCC (13) 67 794,6684 764,471 0,6951 δ CCC (11)
68 796,1491 765,8954 8,3407 τ HCCO (10) + τ HCOC (10)
177 EK Tablo 15: (Devamı)
69 804,6029 774,028 0,2104 δ HCC (14) + τ HCCO (12) 70 825,133 793,7779 11,4899 τ HCCC (14)
71 827,4388 795,9961 13,5554 τ HCCC (61)
72 851,2131 818,867 31,9293 ν CC (13) + γ CCOC (12) 73 852,4772 820,0831 6,2721 τ HCCC (64)
74 856,4455 823,9006 0,2752 τ HCCC (62) + τ HCCN (24) 75 860,3947 827,6997 0,0039 τ HCCC (50) + τ HCCN (21)
76 860,9899 828,2723 19,3029 ν OC (14) + δ OCO (14) + τ HCCO (14) 77 866,8606 833,9199 5,3319 ν CC (10) + τ HCCC (17)
78 882,8308 849,2832 2,3392
79 886,8907 853,1889 11,6537 ν CC (20) + ν OC (29)
80 897,8933 863,7734 41,2058 δ NNC (12) + τ HCCC (11) + γ NCCC (10) 81 929,6549 894,328 1,6635 τ HCCC (61)
82 929,8502 894,5159 0,0134 τ HCCC (67)
83 958,6387 922,2104 2,3387 δ HCC (11) + τ HCCC (22) 84 965,0604 928,3881 1,1135 τ HCCC (45) + τ CCCC (10) 85 969,4208 932,5828 0,0044 τ HCCC (46)
86 970,6173 933,7338 6,2854 τ HCCC (58) 87 971,3943 934,4813 0,006 τ HCCC (45) 88 978,1394 940,9701 0,411 τ HCCC (88)
89 992,8302 955,1027 0,0293 τ HCCC (77) + τ CCCC (17) 90 1013,248 974,7448 6,8361 ν CC (66)
91 1018,615 979,908 4,0893 δ CCC (43)
92 1022,606 983,7467 1,5593 δ HCC (10) + δ CCC (56)
93 1027,749 988,6941 1,7387 ν CC (18) + ν OC (10) + δ CCC (52)
178 EK Tablo 15: (Devamı)
94 1037,279 997,8628 30,2567 ν CC (27) + ν OC (22) + δ CCC (11) 95 1046,681 1006,907 1,9401 ν CC (23)
96 1051,215 1011,269 18,9081 ν OC (13) + ν CC (62) 97 1052,388 1012,397 7,0695 δ CCC (30)
98 1067,095 1026,545 105,9534 ν CC (22) + ν OC (47) 99 1082,117 1040,996 20,5768 ν NC (23) + δ CCC (13)
100 1109,474 1067,314 2,0849 ν CC (45) + δ CCO (10) + δ CCC (10) 101 1118,495 1075,992 9,8646 ν CC (20) + τ HCCO (86)
102 1129,636 1086,71 97,4008 ν CC (12) + δ HCC (41) 103 1139,099 1095,813 71,1849
104 1141,933 1098,54 53,017 δ HCC (23) 105 1148,246 1104,612 9,4584 ν CC (23)
106 1149,29 1105,617 156,1743 ν NC (17) + δ HCC (12) 107 1157,234 1113,259 3,2708 δ HCC (33)
108 1168,305 1123,909 9,1449 δ HCO (11)
109 1177,074 1132,345 58,9242 ν NC (13) + δ HCC (24) 110 1183,036 1138,08 16,8743 δ HCC (49)
111 1189,248 1144,056 0,9457 δ HCC (59)
112 1203,695 1157,954 68,2021 δ HCO (11) + τ HCCO (12) 113 1205,067 1159,275 11,4169 δ HCC (24)
114 1210,182 1164,195 9,9886 ν CC (11) + ν NC (13) + δ HCC (30) 115 1216,118 1169,905 9,2243 δ HCC (12) + δ HCO (34)
116 1252,166 1204,584 10,02 ν CC (10) + δ CCC (13) 117 1264,821 1216,758 51,1344 δ HCO (13)
118 1274,861 1226,416 25,6374 τ HCCC (31) + τ HCCO (35)
179 EK Tablo 15: (Devamı)
119 1296,252 1246,995 653,1331 ν OC (29) + ν CC (10) 120 1300,138 1250,733 3,3941 δ HCC (29) + δ HCO (18) 121 1301,966 1252,491 523,3772 ν OC (25) + ν CC (18) 122 1325,469 1275,102 2,8026 δ HCC (76)
123 1328,188 1277,717 1,516 δ HCC (44) + δ HCO (12) + τ HCCO (12) 124 1330,773 1280,204 0,8862 δ HCC (74)
125 1335,517 1284,768 3,1951 δ HCC (44) + τ HCCC (13) 126 1336,049 1285,279 10,9618 δ HCO (54) + τ HCOC (27) 127 1344,723 1293,624 2,5148 ν CC (10) + δ HCC (12) 128 1349,323 1298,049 43,101 ν CC (39)
129 1358,167 1306,556 80,0533 ν CC (36) 130 1367,687 1315,715 56,3267 δ HCC (12)
131 1372,452 1320,299 3,4342 τ HCNC (10) + τ HCCO (10) 132 1383,79 1331,205 71,7182 ν NC (35)
133 1388,406 1335,646 2,2914 ν CC (20)
134 1408,32 1354,804 23,5764 δ HCH (45) + τ HCOC (34)
135 1419,678 1365,73 43,4414 δ HCC (15) + τ HCNC (26) + τ HCCC (14) 136 1421,113 1367,111 6,174 ν NC (10)
137 1431,932 1377,518 9,6565 δ HCH (28) + τ HCOC (42) 138 1440,03 1385,309 41,7759 τ HCCO (56)
139 1448,061 1393,035 14,7118 ν CC (45)
140 1463,92 1408,291 7,5057 ν CC (42) + δ HCC (11) 141 1494,572 1437,778 72,7237 δ HCC (11)
142 1497,577 1440,669 26,4884 δ HCC (37) 143 1499,619 1442,634 18,359 δ HCH (76)
180 EK Tablo 15: (Devamı)
144 1502,389 1445,298 7,8397 δ HCH (44) 145 1507,421 1450,139 20,8587 δ HCH (84) 146 1510,02 1452,639 13,7653 δ HCH (69) 147 1521,458 1463,642 33,1456 δ HCH (81)
148 1522,31 1464,462 8,8471 δ HCH (69) + τ HCCO (11) 149 1526,3 1468,301 43,3095 δ HCC (10)
150 1529,336 1471,221 13,003 δ HCC (26) 151 1531,344 1473,153 89,9717 δ HCH (18) 152 1531,716 1473,511 3,349
153 1543,588 1484,931 12,3557 δ HCC (12) + δ HCH (32) 154 1596,893 1536,211 286,1859 ν NN (70)
155 1609,322 1548,168 17,5075 ν CC (47) 156 1618,773 1557,26 6,1916 ν CC (42) 157 1628,725 1566,833 0,1211 ν CC (38)
158 1628,915 1567,017 0,2789 ν CC (22) + δ CCC (24) 159 1652,251 1589,465 30,5771 ν CC (40)
160 1654,081 1591,226 65,3276 ν CC (41)
161 1664,633 1601,377 135,3474 ν NN (13) + ν CC (48) 162 1675,623 1611,949 15,6041 ν CC (32)
163 1790,694 1722,648 282,9305 ν OC (85) 164 3005,644 2891,43 29,9717 ν CH (99) 165 3037,965 2922,523 0,0371 ν CH (97) 166 3044,823 2929,12 9,1672 ν CH (88) 167 3046,132 2930,379 16,988 ν CH (89) 168 3055,018 2938,928 16,9085 ν CH (100)