Research Article
Coordination Behavior of Ni2+, Cu2+, and Zn2+ in Tetrahedral 1-Methylimidazole Complexes: A DFT/CSD Study
Table 6
Second-order perturbation theory of the Fock matrix in the NBO basis for Cu-1MeIm.
| Donor | Acceptor | Cu49 | N1 | E(2) | N8 | E(2) | N15 | E(2) | N22 | E(2) |
| LP(1) | RY ∗ (1) | 0.32 | RY ∗ (1) | 0.19 | RY ∗ (1) | 0.19 | RY ∗ (1) | 0.32 | LP(2) | — | — | RY ∗ (1) | 0.11 | RY ∗ (1) | 0.09 | — | — | LP(2) | — | — | RY ∗ (2) | 0.04 | RY ∗ (2) | 0.03 | — | — | LP(3) | — | — | RY ∗ (1) | 0.07 | — | — | — | — | LP(4) | RY ∗ (1) | 0.29 | RY ∗ (1) | 0.23 | RY ∗ (1) | 0.22 | RY ∗ (1) | 0.29 | LP(4) | RY ∗ (5) | 0.07 | RY ∗ (5) | 0.05 | RY ∗ (5) | 0.05 | RY ∗ (5) | 0.06 | LP(5) | RY ∗ (2) | 0.07 | — | — | — | — | RY ∗ (2) | 0.07 |
|
|