Mayer bond order of some selected bonds of nitro and nitrito-complexes computed at B3LYP/SVP (NBO occupancies at B3LYP/6-31G(d)).
| Bonds | Endo | Exo | Nitro |
|---|---|---|---|
| H–N | 0.95(1.99) | 0.95 (1.99) | 0.96(1.99) |
| H3N–Co | 0.66(1.97) | 0.66 (1.97) | 0.67(1.97) |
| Co–O | 0.68(1.93) | 0.83 (1.92) | — |
| N–Co | — | — | 0.51(1.93) |
| O–N | 1.67(1.99, 1.99) | 1.91(2.00, 1.99) | 1.50(1.99, 1.99) |
| N–Oa | 1.16(1.98) | 0.98(1.99) | 1.50(1.99) |
| LP (O) | (1.97, 1.85) | (1.99, 1.82) | (1.97, 1.84, 1.44) |
| LP(O)a | (1.92, 1.70) | (1.93, 1.77) | (1.97, 1.84) |
| LP(N)b | (1.91) | (1.91) | — |
| LP(Co) | (1.98, 1.97, 1.97) | (1.97, 1.97, 1.97) | (1.98, 1.94, 1.97) |
a
O bound to Co in endo and exo-nitrito complexes.
b
LPs of N of nitro or nitrito.