Table 10.
Spin Densities and Bond Lengths (Å) of [1a]0, [H1a]+, and [H1a]0 a
| [1a]0
|
[H1a]+
|
[H1a]0
|
||||
|---|---|---|---|---|---|---|
| isomer A | isomer B | isomer A | isomer B | isomer A | isomer B | |
| ρ(Ni) | 0.71 | 0.70 | 0.45 | 0.42 | 0.00 | 0.00 |
| ρ(Fe) | −0.19 | −0.16 | 0.24 | 0.29 | 0.00 | 0.00 |
| ρ(2S) | 0.23 | 0.23 | 0.12 | 0.09 | 0.00 | 0.00 |
| ρ(C5H5) | 0.25 | 0.23 | 0.18 | 0.16 | 0.00 | 0.00 |
| d(Ni–Fe) | 2.53 | 2.47 | 2.60 | 2.59 | 3.01 | 2.85 |
| d(Ni–H) | n/a | n/a | 1.80 | 1.79 | 2.44 | 2.05 |
| d(Fe–H) | n/a | n/a | 1.61 | 1.58 | 1.54 | 1.53 |
a
For these calculations, the central CH2 of the Fe(pdt)Ni core is oriented toward the nickel center. An analogous table for the cases where the same CH2 is oriented toward the iron center is provided in the Table S10.