Table 1. MEP Maxima (kcal/mol) on the 0.001 au Isodensity Surface of ZF3 (Z = P, As, Sb, Bi) and HCN and CN– Monomers, Calculated at the MP2/aug-cc-pVDZ Level of Theory.
molecule | VS,max (Z-F) σ-hole | VS,max π-hole below Z atom |
---|---|---|
PF3 | 35.6 | 9.7 |
AsF3 | 43.9 | 7.1 |
SbF3 | 51.6 | 10.6 |
BiF3 | 61.5 | 12.7 |
molecule | Vs,min |
---|---|
HCN | –31.4 |
NH3 | –37.7 |
CN– | –137.7 (N) π |
–136.6 (N) | |
–135.5(C) |