Research Article
Anharmonic Spectroscopic Investigation of Tellurophene and Its Perdeuterated Isotopomer: Application of Second-Order Perturbation Theory
Table 3
Wavenumbers of first overtones (cm−1) of tellurophene isotopomers.
| Symm. | Mode no.a | C4H4Te | C4D4Te | Calc.b | Exp.c | Calc.b | Exp.c | | | | | | |
| A1 | 1 | 6474 | 6144 | | 4801 | 4575 | | 2 | 6382 | 6047 | | 4711 | 4516 | | 3 | 2931 | 2848 | 2851 | 2886 | 2810 | | 4 | 2683 | 2617 | 2627 | 2415 | 2343 | | 5 | 2205 | 2167 | 2160 | 1678 | 1652 | | 6 | 2019 | 1968 | 1966 | 1563 | 1541 | | 7 | 1404 | 1382 | | 1279 | 1263 | 1254 | 8 | 769 | 759 | 758 | 748 | 740 | | A2 | 9 | 1823 | 1788 | 1822 | 1505 | 1485 | | 10 | 1369 | 1322 | 1385 | 1067 | 1039 | | 11 | 1024 | 1009 | 1014 | 877 | 864 | 872 | B1 | 12 | 6469 | 6083 | | 4789 | 4598 | | 13 | 6351 | 6013 | | 4679 | 4478 | | 14 | 3096 | 3019 | 3015 | 2986 | 2921 | 2916 | 15 | 2510 | 2451 | | 2004 | 1969 | | 16 | 2199 | 2154 | | 1706 | 1680 | | 17 | 1611 | 1588 | | 1412 | 1393 | | 18 | 1114 | 1093 | 1111 | 1049 | 1031 | 1049 | B2 | 19 | 1753 | 1717 | 1768 | 1367 | 1347 | 1383 | 20 | 1367 | 1331 | | 1013 | 993 | | 21 | 716 | 709 | | 657 | 650 | |
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See Tables 1 and 2 for the mode description.
bCalculations were carried out in vacuum at the B3LYP/LANL2DZ(d,p) level.
cLiquid phase, [12].
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