DFT Investigation of para-Substituent Effects on the C—C Bond Activation of Benzonitrile by a Zerovalent Nickel Complex

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2021

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Rodriguez, Juliana
Rodriguez, Julissa
Atesin, Abdurrahman C
Jones, William D
Ateşin, Tülay A

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Abstract

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.

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