Table 8.
Dipole moments, electrostatic potential levels and some QSAR properties of 1–4, computed at the level of semi-empirical methods
| Compound | DM(Debye) | ESP-min | ESP-max | a)Size, (Å) | Surf. area, (Å2) | Volume, (Å3) | EH, (kcal/mol) | |
|---|---|---|---|---|---|---|---|---|
| (E)-1 | AM1 | 2.052 | -0.111 | 0.775 | 14.977 | 498.66 | 810.26 | -8.78 |
| PM3 | 1.983 | -0.115 | 0.491 | 15.023 | 498.21 | 808.06 | -8.59 | |
| (Z)-1 | AM1 | 4.755 | -0.104 | 0.075 | 12.379 | 486.23 | 792.71 | -9.61 |
| PM3 | 4.252 | -0.094 | 0.069 | 12.012 | 498.21 | 807.64 | -9.49 | |
| (E)-2 | AM1 | 5.652 | -0.120 | 0.122 | 21.538 | 666.20 | 1113.99 | -12.24 |
| PM3 | 4.729 | -0.140 | 0.521 | 21.415 | 675.13 | 1126.70 | -12.10 | |
| (Z)-2 | AM1 | 7.173 | -0.124 | 0.318 | 17.963 | 658.69 | 1105.88 | -13.06 |
| PM3 | 5.517 | -0.130 | 0.498 | 16.894 | 674.06 | 1120.41 | -12.99 | |
| (E)-3 | AM1 | 1.091 | -0.127 | 0.350 | 15.888 | 624.97 | 1056.08 | -6.22 |
| PM3 | 0.723 | -0.130 | 0.485 | 15.821 | 628.07 | 1054.64 | -6.09 | |
| (Z)-3 | AM1 | 3.598 | -0.116 | 0.370 | 13.044 | 605.12 | 1033.44 | -6.43 |
| PM3 | 3.142 | -0.123 | 0.562 | 12.638 | 620.13 | 1045.44 | -6.33 | |
| (E)-4 | AM1 | 1.761 | -0.118 | 0.105 | 14.954 | 612.69 | 1041.26 | -5.92 |
| PM3 | 0.642 | -0.124 | 0.500 | 14.893 | 627.96 | 1061.31 | -5.91 | |
| (Z)-4 | AM1 | 3.237 | -0.120 | 0.309 | 11.855 | 599.65 | 1023.35 | -6.28 |
| PM3 | 2.818 | -0.124 | 0.496 | 11.488 | 607.57 | 1034.30 | -6.17 | |
a) Computed as the maximum atomic distance in the molecule.