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

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-BH(3) and NHC-BH(2)CN, by a series of carbon-centered radicals bearing various substituents. We explored the deg...

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Detalles Bibliográficos
Autores principales: Qu, Hong-jie, Yuan, Lang, Jia, Cai-xin, Yu, Hai-tao, Xu, Hui
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2020
Materias:
Chemistry
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9057721/
https://www.ncbi.nlm.nih.gov/pubmed/35514392
http://dx.doi.org/10.1039/d0ra07638d

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9057721/
https://www.ncbi.nlm.nih.gov/pubmed/35514392
http://dx.doi.org/10.1039/d0ra07638d

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