Table 1.
Calculated physical parameters for all suggested conformers.
| Conformers | EH (eV) | EL (eV) | EH − EL | EL − EH | x(eV) | µ(eV) | η(eV) | S(eV-1) | ω(eV) | σ(eV) | D(Debye) | E (a. u.) |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 3A | −0.20464 | −0.00446 | −0.2002 | 0.20018 | 0.10455 | −0.10455 | 0.10009 | 0.050045 | 0.054604 | 9.991008093 | 2.4276 | −621.17858 |
| 3B | −0.20794 | −0.01183 | −0.1961 | 0.19611 | ------ | ------ | ------ | ------ | ------ | ------ | 2.7935 | −621.14667 |
| 6A | −0.2024 | −0.07871 | −0.1237 | 0.12369 | 0.140555 | −0.14056 | 0.061845 | 0.030923 | 0.15972 | 16.1694559 | 6.0085 | −1394.9439 |
| 6B | −0.17951 | −0.07617 | −0.1033 | 0.10334 | ------ | ------ | ------ | ------ | ------ | ------ | 10.9130 | −1394.4678 |
| 7A | −0.19955 | −0.0716 | −0.128 | 0.12795 | 0.135575 | −0.13558 | 0.063975 | 0.031988 | 0.143654 | 15.6311059 | 6.0625 | −1547.7641 |
| 7B | −0.14724 | −0.09765 | −0.0496 | 0.04959 | ------ | ------ | ------ | ------ | ------ | ------ | 13.5781 | −1547.1272 |
| 8A | −0.1861 | −0.06861 | −0.1175 | 0.11749 | 0.127355 | −0.12736 | 0.058745 | 0.029373 | 0.138048 | 17.02272534 | 7.8499 | −1456.1575 |
| 8B | −0.18661 | −0.0561 | −0.1305 | 0.13051 | ------ | ------ | ------ | ------ | ------ | ------ | 6.2621 | −1456.0837 |
| 12A | −0.20807 | −0.08663 | −0.1214 | 0.12144 | 0.14735 | −0.14735 | 0.06072 | 0.03036 | 0.178788 | 16.46903821 | 12.6129 | −1085.6105 |
| 12B | −0.21277 | −0.10635 | −0.1064 | 0.10642 | ------ | ------ | ------ | ------ | ------ | ------ | 10.4034 | −1085.4218 |
| 13 | −0.19029 | −0.09108 | −0.0992 | 0.09921 | 0.140685 | −0.14069 | 0.049605 | 0.024803 | 0.199499 | 20.15925814 | 10.1242 | −1206.5564 |
| 14 | −0.2007 | −0.06744 | −0.1333 | 0.13326 | 0.13407 | −0.13407 | 0.06663 | 0.033315 | 0.134885 | 15.00825454 | 8.2866 | −1069.7172 |
| 16 | −0.21735 | −0.06425 | −0.1531 | 0.1531 | 0.1408 | −0.1408 | 0.07655 | 0.038275 | 0.129488 | 13.06335728 | 5.5798 | −1813.6492 |
| 17A (R = Ph) | −0.19633 | −0.06873 | −0.1276 | 0.1276 | 0.13253 | −0.13253 | 0.0638 | 0.0319 | 0.13765 | 15.67398119 | 3.9127 | −1737.5001 |
| 17B (R = Ph) | −0.16956 | −0.10827 | −0.0613 | 0.06129 | ------ | ------ | ------ | ------ | ------ | ------ | 15.6710 | −1728.4984 |
| 19a | −0.22389 | −0.12297 | −0.1009 | 0.10092 | 0.17343 | −0.17343 | 0.05046 | 0.02523 | 0.298038 | 19.81767737 | 2.9358 | −1679.9270 |
| 21 (X = H) | −0.21284 | −0.12465 | −0.0882 | 0.08819 | 0.168745 | −0.16875 | 0.044095 | 0.022048 | 0.322881 | 22.6783082 | 6.1375 | −2315.6659 |
| 24 | −0.17775 | −0.09774 | −0.08 | 0.08001 | 0.137745 | −0.13775 | 0.040005 | 0.020003 | 0.237141 | 24.99687539 | 2.8473 | −1817.4536 |
| 25 | −0.25151 | −0.01744 | −0.2341 | 0.23407 | 0.134475 | −0.13448 | 0.117035 | 0.058518 | 0.077257 | 8.544452514 | 6.9055 | −3093.4323 |