Table 1. Geometry Parameters for Models in Scheme 1 Using B3LYP/6-31G(d) + Da.
| parameters | 1-PP | 2-PPMeP | 3-PNP | 4-Ni-CO2-Fe |
|---|---|---|---|---|
| chg, mul | 0, 1 | 0, 1 | –1, 1 | 0, 5 |
| geometry Ni | Pl (Pl)14 | Td (Td)16 | Pl (Pl)19 | Pl (Pl)18 |
| d(C–O) (Å) | 1.289, 1.212 (1.266,1.200) | 1.252, 1.224 (1.252, 1.217) | 1.258, 1.257 (1.248, 1.247) | 1.318, 1.255 (1.289, 1.269) |
| d(Ni–C) | 1.811 (1.868) | 1.875 (1.904) | 1.880 (1.911) | 1.844 (1.831) |
| d(Ni–O) | 1.877 (1.904) | 2.234 (2.191) | 2.664 (2.614) | 2.856, 2.575 (2.705, 2.772) |
| ∠O–C–O(°) | 137.8 (138.0) | 133.4 (135.1) | 129.6 (128.5) | 118.4 (116.5) |
| d(Fe–O) | 1.946, 2.503 (2.008, 2.289) | |||
| ∠O–Fe–O(°) | 58.0 (61.0) |
a
The values in parenthesis are given from crystallography. Pl and Td stand for planar and tetrahedral structures, respectively.