Table 3.
The NBO charges of Z and X (or H) atoms in monomers and in complexes, ET—Electron charge transfer (values in au), ENBO1 and ENBO2 energies (in kJ/mol) correspond to the πCC → nZ* and πCC → nZX(H)* orbital–orbital interactions.
| Complex | ENBO1 | ENBO2 | Zcom | Zmon | X/Hcom | X/Hmon | ET |
|---|---|---|---|---|---|---|---|
| AlBr3-C2H2 | 314.6 | 77.8 | 1.230 | 1.333 | −0.458 | −0.444 | −0.145 |
| AlBr3-C2H4 | 346.7 | 79.7 | 1.210 | −0.460 | −0.169 | ||
| AlCl3-C2H2 | 305.4 | 73.4 | 1.479 | 1.591 | −0.540 | −0.530 | −0.142 |
| AlCl3-C2H4 | 334.2 | 75.2 | 1.461 | −0.542 | −0.164 | ||
| AlF3-C2H2 | 296.4 | 0 | 2.273 | 2.381 | −0.791 | −0.794 | −0.101 |
| AlF3-C2H4 | 335.6 | 0 | 2.258 | −0.792 | −0.117 | ||
| AlH3-C2H2 | 221.5 | 34.0 | 1.161 | 1.315 | −0.422 | −0.438 | −0.104 |
| AlH3-C2H4 | 259.0 | 40.7 | 1.121 | −0.415 | −0.124 | ||
| BBr3-C2H2 | 0 | 17.7 | 0.153 | 0.127 | −0.053 | −0.043 | −0.008 |
| BBr3-C2H4 | 0 | 22.9 | 0.151 | −0.054 | −0.011 | ||
| BCl3-C2H2 | 13.8 | 0 | 0.465 | 0.442 | −0.177 | −0.147 | −0.006 |
| BCl3-C2H4 | 21.5 | 0 | 0.464 | −0.158 | −0.010 | ||
| BF3-C2H2 | 17.9 | 1.6 | 1.582 | 1.569 | −0.530 | −0.523 | −0.007 |
| BF3-C2H4 | 25.7 | 2.9 | 1.580 | −0.530 | −0.012 | ||
| BH3-C2H2 | 997.9 | 34.7 | −0.066 | 0.418 | −0.069 | −0.139 | −0.273 |