Table 4.
Cu-O(G45) | Cu-N(H46) | Cu-N(H117) | Cu-Oδ1(D112) | Cu-Oδ2(D112) | |
---|---|---|---|---|---|
C112D | |||||
X-ray | 2.59 | 2.05 | 2.04 | 1.92 | 2.80 |
Monodentate | 2.59a | 1.98 | 1.92 | 1.92a | 2.80a |
Bidentate | 2.59a | 2.00 | 1.96 | 2.03 | 2.17 |
| |||||
C112D/M121L | |||||
X-ray | 2.35 | 1.94 | 2.04 | 1.92 | 3.42 |
Monodentate | 2.35a | 1.95 | 1.95 | 1.97 | 3.31 |
Bidentate | 2.35a | 2.00 | 2.00 | 2.00a | 2.35a |
| |||||
C112D/M121F | |||||
X-ray | 2.44 | 1.97 | 1.99 | 2.00 | 3.27 |
Monodentate | 2.44a | 1.97 | 1.95 | 1.95 | 3.06 |
Bidentate | 2.44a | 2.01 | 2.03 | 2.00a | 2.35a |
Interatomic distance constrained during QM/MM optimization.