01695nas a2200181   4500008004100000022001400041245015200055210006900207260000800276300001400284490000700298520098500305100002101290700002301311700002301334700002601357856013001383       2022                        eng d  a0022-326300aAcetic acid-catalyzed regioselective C(sp(2))-H bond functionalization of indolizines: concomitant involvement of synthetic and theoretical studies0 aAcetic acidcatalyzed regioselective Csp2H bond functionalization  cAPR  a5097-51120 v873 a<p>
	An atom economical and environmentally benign protocol has been developed for the regioselective C(sp2)-H bondfunctionalization of indolizines. The acetic acid-catalyzed cross-coupling reaction proceeds under metal-free conditions, producing awide range of synthetically useful indolizine derivatives. The present protocol showed good functional group tolerance and broadsubstrate scope in good to excellent yields. Quantum mechanical investigation using density functional theory (DFT) has played acrucial role in understanding that acetic acid is the key player in determining the actual pathway as the catalyst and its ultrafastnature. Different pathways involving inter- and intramolecular proton transfer, with or without acetic acid, were investigated.Calculated results revealed that a proton shuttle mechanism is involved for the least energetic, most favorable acetic acid-catalyzedpathway. Furthermore, regioselectivity has also been explained theoretically.</p>
1 aMane, Kishor, D.1 aMukherjee, Anirban1 aDas, Gourab, Kanti1 aSuryavanshi, Gurunath  uhttps://library.ncl.res.in/content/acetic-acid-catalyzed-regioselective-csp2-h-bond-functionalization-indolizines-concomitant01409nas 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