Table 4. Calculated average Hirshfeld charges of the electrons of the structures in (e) units.
| Structure | Element | |||||
|---|---|---|---|---|---|---|
| H | F | Al | P | S | Ti | |
| BP | — | — | — | — | — | — |
| HF + BP | 0.090 (0.210) | −0.230 (−0.210) | — | 0.003 | — | — |
| H2S + BP | 0.040 (0.050) | — | — | — | −0.090 (−0.100) | — |
| Al-BP | — | — | 0.160 | −0.005 | — | — |
| HF + Al-BP | 0.020 | −0.260 | 0.200 | 0.001 | — | — |
| H2S + Al-BP | 0.030 | — | 0.140 | −0.008 | 0.070 | — |
| Ti-BP | — | — | — | −0.004 | — | 0.100 |
| HF + Ti-BP | 0.130 | −0.110 | — | −0.003 | — | 0.090 |
| H2S + Ti-BP | 0.065 | — | — | −0.008 | 0.070 | 0.050 |