Table 15.
ΔHf (kcal mol−1) | Bond length (Å) | Dipole (D) | I.P. (eV) | Angles (Degrees) | |||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
PM6 | AM1* | No. | PM6 | AM1* | No. | PM6 | AM1* | No. | PM6 | AM1* | No. | PM6 | AM1* | No. | |
Phosphorus | 8.3 | 19.1 | 90 | 0.022 | 0.051 | 56 | 0.57 | 0.49 | 10 | 0.51 | 0.81 | 12 | 2.5 | 3.3 | 19 |
Sulfur | 6.5 | 10.6 | 199 | 0.029 | 0.060 | 71 | 0.36 | 0.64 | 14 | 0.52 | 0.50 | 45 | 3.1 | 4.1 | 34 |
Chlorine | 6.1 | 18.2 | 156 | 0.025 | 0.106 | 69 | 0.55 | 0.60 | 10 | 0.52 | 0.62 | 25 | 3.4 | 14.6 | 4 |