Research Article
Estimation of Bite Angle Effect on the Electronic Structure of Cobalt-Phosphine Complexes: A QTAIM Study
Table 3
Electron density at bond critical points
(A–B) in complexes
1–
3, as well as that for the structures resulted in the PES scan of HCo(CO)(PPh
3)
2.
| Structure | (H–Co) | (Co–P1) | (Co–P2) | (Co–C) | (C–O) |
| HCo(CO) (2) | 0.129 | 0.093 | 0.093 | 0.172 | 0.429 | HCo(CO)(Xantphos) (1) | 0.129 | 0.088 | 0.088 | 0.177 | 0.423 | HCo(CO) (3) | 0.126 | 0.092 | 0.092 | 0.173 | 0.424 | 3: | 0.126 | 0.091 | 0.088 | 0.174 | 0.424 | 3: | 0.126 | 0.092 | 0.091 | 0.173 | 0.424 | 3: | 0.132 | 0.095 | 0.098 | 0.174 | 0.423 | 3: | 0.128 | 0.090 | 0.096 | 0.173 | 0.423 | 3: | 0.128 | 0.092 | 0.096 | 0.174 | 0.423 | 3: | 0.132 | 0.094 | 0.098 | 0.172 | 0.423 | 3: | 0.132 | 0.094 | 0.098 | 0.173 | 0.423 | 3: | 0.132 | 0.095 | 0.098 | 0.174 | 0.423 | 3: | 0.133 | 0.095 | 0.098 | 0.173 | 0.424 |
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