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

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 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.

Automated summary

Pure quantum mechanical calculations were used to determine the regioselectivity under metalloradical catalysis by Co(II)-porphyrin. The study found that regioselectivity is inherent to the aminyl radical generated from the sulfamoyl azide substrate. Different conformations for the transition state were analyzed to find the most stable conformation for preferable selectivity, in agreement with experimental results.