DFT investigation of hydrogen atom-abstraction reactions of NHC-boranes by various carbon-centered radicals: barriers and correlation analyses.

ABSTRACT: In this study, we employed a quantum-mechanical computational method to investigate the hydrogen-atom abstraction reactions of two nitrogen heterocyclic carbene boranes (NHC-boranes), NHC-BH₃ and NHC-BH₂CN, by a series of carbon-centered radicals bearing various substituents. We explored the degree of correlation of the activation and free energy barriers to their components. Furthermore, we also investigated the effects of the radical and substituent sizes, nucleophilicity/electrophilicity indices, and the spin density distribution of the radical reactants on the three fundamental barriers and the thermal contribution of the reaction energy to the kinetic barrier. Using the generated data, we assessed the abilities of the various radical reactants to abstract the hyd

SUBMITTER: Qu HJ 

PROVIDER: S-EPMC9057721 | biostudies-literature | 2020 Sep

REPOSITORIES: biostudies-literature