DFT Investigation of Hydrogen Atom Abstraction from NHC-Boranes by Methyl, Ethyl and Cyanomethyl Radicals—Composition and Correlation Analysis of Kinetic Barriers

DFT Investigation of Hydrogen Atom Abstraction from NHC-Boranes by Methyl, Ethyl and Cyanomethyl Radicals—Composition and Correlation Analysis of Kinetic Barriers

Understanding the hydrogen atom abstraction (HAA) reactions of <i>N</i>-heterocyclic carbene (NHC)-boranes is essential for extending the practical applications of boron chemistry. In this study, density functional theory (DFT) computations were performed for the HAA reactions of a serie...

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Bibliographic Details
Main Authors: Hong-jie Qu, Lang Yuan, Cai-xin Jia, Hai-tao Yu, Hui Xu
Format: Article
Language:English
Published: MDPI AG 2020-10-01
Series:Molecules
Subjects:
NHC-boranes
hydrogen atom abstraction
correlation analysis
kinetic barrier
bond dissociation energy
Online Access:https://www.mdpi.com/1420-3049/25/19/4509

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