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Computed (ImH)FeP(NO) energy increase and H-bond shortening when ∠FeNO is constrained to 119.3° for various H⋯N donors
| H⋯N donor | Optimum | Constrained (∠FeNO = 119.3°) | ||
|---|---|---|---|---|
| ∠FeNO (°) | d(H⋯N) (Å) | ΔE (kcal/mol) | d(H⋯N) (Å) | |
| none | 139.3 | 6.12 | ||
| HF | 137.4 | 1.09 | 5.12 | 1.85 |
| HCl | 137.3 | 2.09 | 5.07 | 1.97 |
| NH4+ | 136.3 | 1.70 | 4.27 | 1.61 |
