Research Article

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

Table 1

Experimental [1, 2, 21] (in CH2Cl2) and computed CO stretching frequencies (in cm−1), Ni-P distances (in Å), and computed steric parameters (, in degree) for Ni(CO)3L complexes.

Ligand(Ni-P)

PF3211121172.131104
PMe3206620732.239121
PMe2Ph206720742.245147
PPh3207020772.259166
P(p-Tol)3206720752.261166
P(o-Tol)3206720732.301202
PCy3206020662.284169
Pr3206220692.284186
Bu3205620642.321188
P(CF3)3210721102.167140
PTAn.a.20792.228115
P(OMe)3208020922.186168
P(OPh)3208720952.175185