DFT Study on the Oxidative Addition of 4-Substituted Iodobenzenes on Pd(0)-Phosphine Complexes

Table 1

Computed activation free energies and reaction free energies (in kcal/mol) for the oxidative addition of 4-substituted iodobenzenes following the bisphosphine pathway.

Substituent		Pathway
NMe2	−0.83		−0.1	1.6	−31.7
OMe	−0.37		−2.7	−0.7	−32.9
Me	−0.17		−4.0	1.0	−35.5
H	0		−7.3	−0.6	−36.7
Cl	0.23		−6.0	−0.1	−37.7
CF3	0.54		−8.3	−1.7	−38.1
CN	0.66		−11.7	−3.8	−39.5
NO2	0.78		−11.4	−5.2	−39.9

The gibbs free energy of activation.