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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 N-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 series of NHC-boranes at...

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Bibliografske podrobnosti
izdano v:Molecules
Main Authors: Qu, Hong-jie, Yuan, Lang, Jia, Cai-xin, Yu, Hai-tao, Xu, Hui
Format: Artigo
Jezik:Inglês
Izdano: MDPI 2020
Teme:
Online dostop:https://ncbi.nlm.nih.gov/pmc/articles/PMC7582687/
https://ncbi.nlm.nih.gov/pubmed/33019654
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.3390/molecules25194509
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