Present worka |
2011b |
1981c |
1990d |
2007e |
2007f |
2010g |
2011h |
n |
I |
Assignment |
Vapor |
KBr pellet |
80 |
2.5 |
A” |
|
|
|
|
|
|
|
122 |
0.2 |
A” |
|
|
|
|
|
|
|
141 |
1.8 |
A” |
|
|
|
|
|
|
|
204 |
6.5 |
A” |
|
|
|
|
|
|
|
224 |
7.9 |
A’ |
|
|
|
|
|
|
|
264 |
27.4 |
A” |
|
|
|
|
|
|
|
345 |
8.5 |
A’ |
|
|
|
|
|
|
|
365 |
15.0 |
A” |
|
|
|
|
|
|
|
396 |
3.3 |
A” |
|
|
385 |
|
|
|
|
436 |
20.2 |
A’ |
|
|
|
|
|
|
|
457 |
3.6 |
A’ |
|
|
|
|
|
|
|
463 |
237 |
A” |
|
|
472 |
|
|
|
476 |
526 |
13.5 |
A’ |
|
|
503 |
|
|
|
515 |
575 |
14.3 |
A’ |
|
|
562 |
|
|
|
569 |
586 |
14.1 |
A” |
|
|
|
|
|
|
|
636 |
82.8 |
A” |
|
|
627 |
|
|
619 |
613 |
657 |
23.7 |
A’ |
|
|
659 |
|
|
655 |
|
696 |
61.5 |
A” |
|
|
|
|
|
|
|
709 |
6.0 |
A” |
|
705 |
707 |
710 |
|
705 |
706 |
717 |
4.9 |
A” |
|
745 |
|
750 |
|
744 |
744 |
740 |
8.2 |
A’ |
|
780 |
784 |
780 |
|
784 |
787 |
840 |
0.8 |
A’ |
|
880 |
885 |
|
|
877 |
881 |
913 |
83.8 |
A’ |
|
|
|
|
|
|
|
945 |
7.4 |
A’ |
|
995 |
999 |
|
|
992 |
990 |
1038 |
68.7 |
A’ |
|
1035 |
1039 |
|
1021 |
1026 |
1022 |
1121 |
21.0 |
A’ |
|
1125 |
1122 |
|
|
|
1116 |
1190 |
5.3 |
A’ |
|
|
|
|
|
|
|
1213 |
5.7 |
A’ |
|
|
1234 |
|
|
1222 |
|
1254 |
129 |
A’ |
|
|
1288 |
|
|
1309 |
|
1301 |
77.9 |
A’ |
|
1300 |
|
|
|
|
1307 |
1330 |
76.9 |
A’ |
|
|
|
|
|
|
1345 |
1354 |
1.3 |
A’ |
|
1400 |
1356 |
|
|
1400 |
1400 |
1416 |
1.1 |
A’ |
|
|
1406 |
|
|
1436 |
1437 |
1530 |
233 |
A’ |
|
1480 |
1499 |
|
|
|
|
1607 |
96.2 |
C4-C5 |
|
1580 |
1595 |
1590 |
|
1592 |
1585 |
1691 |
929 |
C6-O |
|
|
1652 |
1675 |
1638 |
1637 |
1667 |
1718 |
1342 |
C2-O |
|
|
1684 |
|
|
|
|
1757 |
496 |
C8-O |
|
|
|
|
|
2025 |
|
3449 |
90.8 |
N1-H |
3450 |
|
|
|
|
2817 |
2803 |
3483 |
104 |
N3-H |
3493 |
|
|
|
|
3018 |
3016 |
3506 |
116 |
N9-H |
3519 |
|
|
|
|
|
3109 |
3516 |
116 |
N7-H |
3526 |
|
|
|
|
3483 |
3420 |
aB3LYP/6-311G(d,p)//B3LYP/6-311G(d,p), scaled by a factor of 0.958
bAsami et al. [15]
cModlin and Davies [32]
dKodati et al. [33]
eKhalil and Azooz [34]
fChanna et al. [35]
gWilson et al. [36]
hSekkoum et al. [37] |