Estimation of Bite Angle Effect on the Electronic Structure of Cobalt-Phosphine Complexes: A QTAIM Study

Table 2

Delocalization indices 𝛿(A, B) in complexes 1–3, as well as that for the structures resulted in the PES scan of HCo(CO)(PPh₃)₂.

Structure	𝛿(H, Co)	𝛿(Co, P1)	𝛿(Co, P2)	𝛿(Co, C)	𝛿(C, O)
HCo(CO)(Xantphos) (1)	0.767	0.829	0.798	1.411	1.497
HCo(CO)(PH3)2 (2)	0.802	0.942	0.866	1.352	1.533
HCo(CO)(PPh3)2 (3)	0.748	0.876	0.826	1.383	1.506
3:   Θ=98.5^∘	0.764	0.871	0.789	1.392	1.509
3:   Θ=103.5^∘	0.755	0.874	0.816	1.386	1.508
3:   Θ=108.5^∘	0.771	0.847	0.844	1.374	1.508
3:   Θ=113.5^∘	0.768	0.848	0.870	1.374	1.506
3:   Θ=118.5^∘	0.754	0.855	0.871	1.372	1.503
3:   Θ=123.5^∘	0.796	0.804	0.925	1.370	1.502
3:   Θ=128.5^∘	0.790	0.808	0.920	1.371	1.499
3:   Θ=133.5^∘	0.785	0.811	0.918	1.367	1.496
3:   Θ=138.5^∘	0.789	0.812	0.920	1.355	1.500