Relationship of QTAIM and NOCV Descriptors with Tolman’s Electronic Parameter

Table 2

Computed CO stretching frequencies, electron densities at bond critical points, delocalization indices, and Wiberg bond indices, for Ni(CO)₃L complexes.

Ligand	(CO)	(BCP)	DI (Ni-P)	WBI
PF3	2117	0.1016	0.9080	0.3993
PMe3	2073	0.0865	0.7513	0.2396
PMe2Ph	2074	0.0856	0.7426	0.2349
PPh3	2077	0.0831	0.7171	0.2188
P(p-Tol)3	2075	0.0830	0.7141	0.2172
P(o-Tol)3	2073	0.0772	0.6768	0.2000
PCy3	2066	0.0809	0.7019	0.2114
Pr3	2069	0.0802	0.7051	0.2208
Bu3	2064	0.0752	0.6857	0.2197
P(CF3)3	2110	0.0936	0.8689	0.2903
PTA	2079	0.0863	0.7809	0.2358
P(OMe)3	2088	0.0946	0.7996	0.3117
P(OPh)3	2095	0.0954	0.8209	0.3188