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

Table 3

Computed CO stretching frequencies, donor energy components, and interaction energies between fragments, determined by NOCV calculations for Ni(CO)₃L complexes.

Ligand	(CO)
PF3	2117	−19.3	−30.8
PMe3	2073	−28.7	−38.4
PMe2Ph	2074	−28.1	−37.8
PPh3	2077	−25.9	−34.8
P(p-Tol)3	2075	−26.5	−35.5
P(o-Tol)3	2075	−24.8	−31.0
PCy3	2066	−40.1	−30.6
Pr3	2069	−29.7	−37.2
Bu3	2064	−28.7	−36.9
P(CF3)3	2110	−19	−30.2
PTA	2079	−27.7	−37.0
P(OMe)3	2088	−26.0	−36.4
P(OPh)3	2095	−22.6	−33.6