Table 6. NC and NBO Characteristics of the Main Donor–Acceptor Interaction [LP—Valence Lone Pair, LV—Lone Vacant Orbital, BD*—Valence Antibond, NBO Energy Level (ENBO, au), Donor–Acceptor Energy (kcal mol–1)] and WBO of Complexes of the Type 6MM′, 7MM′, and 8MM′ (M = Ni, Pt; M′ = Cu, Au).
| cis-6PtCu | cis-6PtAu | trans-6PtAu | cis–trans-7NiAu | trans-7PtAu | trans-8NiCu·acetone | trans-8PtAu | |
|---|---|---|---|---|---|---|---|
| NC(M) | 0.24 | 0.26 | 0.25 | 0.47 | 0.24 | 0.54 | 0.34 |
| NC(M′) | 0.61 | 0.37 | 0.38 | 0.36 | 0.35 | 0.72 | 0.30 |
| ENBO(LP(M)) | –0.23 | –0.22 | –0.22 | –0.31Au | –0.24 | –0.25 | –0.23 |
| LP(M) | 96% d | 96% d | 97% d | 89% dAu | 97% d | 99% d | 97% d |
| ENBO(LV(M′)) | 0.05 | 0.14 | |||||
| LV(M′) | 95% s | 99% s | |||||
| ENBO(BD*(M′–P/C)) | 0.39 | 0.38 | 0.09Ni–P | 0.22 | 0.20 | ||
| BD*(M′–P/C) | 74% Au (88% s, 12% d) | 74% Au (88% s, 12% d) | 75% Ni (57% s, 43% d) | 74% Au (86% s, 13% d) | 74% Au (90% s, 10% d) | ||
| ED→A | 26.44 | 6.62 | 13.94 | 4.82 | 14.10 | 1.71 | 19.20 |
| WBO | 0.36 | 0.30 | 0.37 | 0.32 | 0.41 | 0.30 | 0.44 |