01694nas a2200181   4500008004100000022001400041245015200055210006900207260000800276300001400284490000700298520098500305100002101290700002301311700002301334700002601357856012901383       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  uhttp://library.ncl.res.in/content/acetic-acid-catalyzed-regioselective-csp2-h-bond-functionalization-indolizines-concomitant