Regioselectivity in metalloradical catalyzed C H bond activation: A theoretical study

Autor:	Anirban Mukherjee, Kishor D. Mane, Gourab Kanti Das, Ritesh Singh
Rok vydání:	2022
Předmět:	C h bond Chemistry Organic Chemistry Regioselectivity Substrate (chemistry) Biochemistry Porphyrin Catalysis Inorganic Chemistry chemistry.chemical_compound Computational chemistry Materials Chemistry Radical formation Azide Physical and Theoretical Chemistry Selectivity
Zdroj:	Journal of Organometallic Chemistry. 957:122179
ISSN:	0022-328X
DOI:	10.1016/j.jorganchem.2021.122179
Popis:	Pure 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 α- CoIII-aminyl radical to ζ-CoIII-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.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::a27eb18489a5082123a823c804b9de0b https://doi.org/10.1016/j.jorganchem.2021.122179 Zobrazit plný text záznamu Full Text from ScienceDirect