Table 2.
Calculated energy, gradient and heat of formation by semi-empirical methods for 1-4
| Compound | (E) isomer | (Z) isomer | ||
|---|---|---|---|---|
| AM1 | PM3 | AM1 | PM3 | |
| 1 | ||||
| Binding Energy, (kcal/mol) | -3681.5595 | -3715.5188 | -3686.5290 | -3715.2679 |
| RMS Gradient, (kcal/(Å mol)) | 0.0004869 | 0.0007137 | 0.005422 | 0.008860 |
| Heat of formation (kcal/mol) | 83.9204 | 49.9612 | 78.9509 | 50.2120 |
| Molecular point group | CS | CS | C1 | C1 |
| 2 | ||||
| Binding Energy, (kcal/mol) | -5313.0421 | -5355.8834 | -5319.0632 | -5354.1534 |
| RMS Gradient, (kcal/(Å mol)) | 0.0001445 | 0.0010867 | 0.007611 | 0.009925 |
| Heat of formation (kcal/mol) | 81.7368 | 38.8955 | 75.7157 | 40.6255 |
| Molecular point group | CS | C1 | C1 | C1 |
| 3 | ||||
| Binding Energy, (kcal/mol) | -4945.5461 | -5009.5677 | -4951.5251 | -5009.1396 |
| RMS Gradient, (kcal/(Å mol)) | 0.0007359 | 0.0013178 | 0.009186 | 0.009233 |
| Heat of formation (kcal/mol) | 62.8079 | -1.2137 | 56.8288 | -0.7856 |
| Molecular point group | C1 | C1 | C1 | C1 |
| 4 | ||||
| Binding Energy, (kcal/mol) | -4944.8592 | -5009.6008 | -4951.6597 | -5008.1308 |
| RMS Gradient, (kcal/(Å mol)) | 0.0004231 | 0.0007584 | 0.008362 | 0.009835 |
| Heat of formation (kcal/mol) | 63.4948 | -1.2468 | 56.69429 | 0.223173 |
| Molecular point group | C1 | C1 | C1 | C1 |