Table 2. Structural Parameters (Distances in Å, Angles in Degs) in Complexes of ZF3 Plus One Base, Calculated at the MP2/aug-cc-pVDZ Level of Theory.
| R(N···Z) | r(Z–F1) | r(Z–F2) | θ(N···Z–F1) | Σθ(F–Z–F) | ΔΣθ | |
|---|---|---|---|---|---|---|
| HCN···ZF3 | ||||||
| HCN···PF3 | 3.032 | 1.639 | 1.631 | 171.3 | 289.5 | –1.7 |
| HCN···AsF3 | 2.907 | 1.758 | 1.749 | 169.5 | 285.4 | –2.8 |
| HCN···SbF3 | 2.864 | 1.933 | 1.923 | 162.6 | 280.6 | –3.9 |
| HCN···BiF3 | 2.860 | 2.035 | 2.023 | 165.5 | 283.0 | –3.6 |
| H3N···ZF3 | ||||||
| H3N···PF3 | 2.780 | 1.647 | 1.638 | 168.5 | 287.2 | –4.0 |
| H3N···AsF3 | 2.593 | 1.771 | 1.759 | 164.1 | 282.1 | –6.1 |
| H3N···SbF3 | 2.592 | 1.945 | 1.937 | 155.5 | 277.0 | –7.5 |
| H3N···BiF3 | 2.670 | 2.045 | 2.035 | 155.4 | 279.6 | –7.0 |
| R(C···Z) | r(Z–F1) | r(Z–F2) | θ(C···Z–F1/2) | Σθ(F–Z–F) | ΔΣθ | |
|---|---|---|---|---|---|---|
| NC–···ZF3 | ||||||
| NC–···PF3 | 1.863 | 1.675 | 1.805 | 99.3/85.0 | 341.7 | 50.5 |
| NC–···AsF3 | 1.978 | 1.785 | 1.907 | 98.0/84.3 | 339.4 | 51.2 |
| NC–···SbF3 | 2.187 | 1.951 | 2.046 | 98.4/82.6 | 331.7 | 47.2 |
| NC–···BiF3 | 2.285 | 2.049 | 2.166 | 89.6/84.5 | 347.9 | 61.3 |