Table 2.
Molecular descriptors of observed compounds.
| Parameters | Method | Compounds | ||||||
|---|---|---|---|---|---|---|---|---|
| 1 | 3b | 4b | 6b | 7b | 8b | 13b | ||
| Heat of Formation (kcal/mol) | PM3 | -120.57 | -184.38 | -149.91 | -140.02 | -119.39 | -193.17 | -20.97 |
| PM5 | -135.31 | -207.47 | -166.62 | -168.25 | -139.00 | -214.49 | -64.73 | |
| SPARTAN(e.u) | 26.97 | 57.58 | 57.26 | 70.91 | 40.23 | 41.66 | 72.38 | |
| Electronic Energy (eV) | PM3 | -14412.18 | -26955,66 | -21039,91 | -25237,76 | -22271,14 | -25448,75 | -27320,32 |
| Core-core Repulsion (EV) | PM3 | 11811.55 | 23083.21 | 17482.15 | 21395.99 | 18547.35 | 21441.45 | 23332.61 |
| Gradient Norm | PM3 | 414.37 | 430.48 | 447.56 | 383.06 | 115.66 | 69.75 | 320.41 |
| Dipole (debye) | PM3 | 7.32 | 4.99 | 7.25 | 6.11 | 6.54 | 4.96 | 9.94 |
| SPARTAN | 3.89 | 3.85 | 5.10 | 5.76 | 5.73 | 2.79 | 8.24 | |
| Symetry | PM3 | C1 | C1 | C1 | C1 | C1 | C1 | C1 |
| SPATRAN | C1 | C1 | C1 | C1 | C1 | C1 | C1 | |
| No. of Fields Level | PM3 | 38 | 57 | 49 | 54 | 50 | 54 | 60 |
| Ionization Potencial (eV) | PM3 | 9.70 | 9.41 | 9.34 | 9.34 | 9.67 | 9.50 | 9.59 |
| Homo Lumo Energies (eV) | PM3 | -9.70 | -9.41 | -9.34 | -9.34 | -9.67 | -9.50 | -9.60 |
| -1.26 | -1.30 | -1.37 | -1.30 | -1.59 | -1.31 | -1.45 | ||
| SPARTAN | -9.39 | -9.59 | -9.54 | -9.66 | -9.75 | -9.57 | -9.81 | |
| 1.26 | -1.29 | -1.26 | -1.26 | -1.50 | -1.32 | -1.55 | ||
| Molecular Weight | PM3 | 302.28 | 260.25 | 286.28 | 271.23 | 288.26 | 342.29 | |
| Scf Calculations | PM3 | 10 | 14 | 102 | 84 | 71 | 202 | 10 |