Regioselectivity in metalloradical catalyzed C-H bond activation: a theoretical study

TitleRegioselectivity in metalloradical catalyzed C-H bond activation: a theoretical study
Publication TypeJournal Article
Year of Publication2022
AuthorsMukherjee, A, Singh, R, Mane, KD, Das, GKanti
JournalJournal of Organometallic Chemistry
Date PublishedJAN
Type of ArticleArticle
KeywordsC-H activation, DFT, Metalloporphyrin, Metalloradical, Regioselectivity
AbstractPure quantum mechanical calculations were performed to find out the origin of regioselectivity under the metalloradical catalysis (MRC) by Co(II)-porphyrin, which showed regioselectivity is the inherent property of the aminyl radical generated from the sulfamoyl azide substrate. Different conformational analysis for the transition state from alpha-Co-III-aminyl radical to zeta-Co-III-alkyl radical formation have been studied to find out the most stable conformation for the preferable selectivity. The outcome of our study completely agrees with the reported experimental results. (C) 2021 Elsevier B.V. All rights reserved.
Type of Journal (Indian or Foreign)Foreign
Impact Factor (IF)2.369
Divison category: 
Chemical Engineering & Process Development
Organic Chemistry

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