DFT Investigation of para-Substituent Effects on the C—C Bond Activation of Benzonitrile by a Zerovalent Nickel Complex
C—C bond activation has been an active area of research due to its extensive range of applications in in industry and synthesis. Despite its significance, the cleavage of a C—C bond has been challenging due to the thermodynamic stability and steric hindrance of C—C σ-bonds. In this study, density functional theory (DFT) calculations on the C—CN bond activation of para-substituted benzonitriles, p-XC6H4CN, where X= NH2, OCH3, CH3, H, F, CO2CH3 CF3 and CN, with the [Ni(dmpe)] fragment as a model for [Ni(dippe)] fragment will be reported. A comparison of the computational results with the previously reported experimental results and the natural bond analysis (nbo) on the η2-nitrile complexes and the Ni(II) oxidative addition products will also be presented.