01409nas a2200241   4500008004100000022001400041245009000055210006900145260000900214300001100223490000800234520063300242653001900875653000800894653002100902653001900923653002100942100002300963700001800986700002101004700002301025856011901048       2022                        eng d  a0022-328X00aRegioselectivity in metalloradical catalyzed C-H bond activation: a theoretical study0 aRegioselectivity in metalloradical catalyzed CH bond activation   cJAN   a1221790 v9573 aPure 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.10aC-H activation10aDFT10aMetalloporphyrin10aMetalloradical10aRegioselectivity1 aMukherjee, Anirban1 aSingh, Ritesh1 aMane, Kishor, D.1 aDas, Gourab, Kanti  uhttps://library.ncl.res.in/content/regioselectivity-metalloradical-catalyzed-c-h-bond-activation-theoretical-study