Research Article
A Quantum Chemical Study on Structures and Electronic (Hyper)polarizabilities of 2,2′-Biselenophene Rotamers
Table 2
Vibrational wavenumbers,
(cm
−1), infrared intensities,
(km/mol), and Raman activities,
(Å
4/amu), of the
syngauche form of 2,2′-biselenophene.
| Mode no. | | | |
| 1 | 3279 | 1.0 | 367.3 | 2 | 3279 | 0.1 | 13.3 | 3 | 3229 | 6.6 | 238.9 | 4 | 3228 | 3.0 | 103.6 | 5 | 3212 | 0.0 | 59.3 | 6 | 3211 | 13.2 | 103.0 | 7 | 1624 | 0.6 | 755.4 | 8 | 1574 | 0.2 | 4.3 | 9 | 1527 | 14.9 | 1151.6 | 10 | 1507 | 6.3 | 15.4 | 11 | 1377 | 1.3 | 39.0 | 12 | 1373 | 1.0 | 9.9 | 13 | 1285 | 4.4 | 21.9 | 14 | 1263 | 45.0 | 8.1 | 15 | 1199 | 14.3 | 1.1 | 16 | 1109 | 0.2 | 4.6 | 17 | 1096 | 0.1 | 30.5 | 18 | 1070 | 2.0 | 0.4 | 19 | 1057 | 13.0 | 20.2 | 20 | 895 | 1.1 | 0.4 | 21 | 893 | 0.0 | 5.4 | 22 | 890 | 1.8 | 1.6 | 23 | 847 | 3.1 | 14.8 | 24 | 835 | 28.5 | 0.1 | 25 | 821 | 14.8 | 33.7 | 26 | 784 | 30.0 | 1.4 | 27 | 682 | 118.4 | 0.4 | 28 | 680 | 11.0 | 2.4 | 29 | 658 | 2.5 | 3.5 | 30 | 651 | 4.8 | 5.9 | 31 | 573 | 0.9 | 8.5 | 32 | 554 | 1.8 | 0.5 | 33 | 520 | 3.1 | 7.6 | 34 | 504 | 1.3 | 7.8 | 35 | 476 | 0.0 | 24.3 | 36 | 423 | 7.4 | 0.3 | 37 | 287 | 0.1 | 1.2 | 38 | 257 | 0.5 | 1.9 | 39 | 245 | 0.0 | 6.4 | 40 | 102 | 1.6 | 1.2 | 41 | 80 | 0.1 | 1.7 | 42 | 37 | 0.0 | 5.3 |
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The calculations were carried out at the PBE0/6-31 + pdd′ level.
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