Reactivity and regioselectivity for the experimentally studied Diels-Alder reactions between the 2,3,4,4a-tetrahydroquinoline 1 and some electrophilically activated dienophiles 2 [E.V. Nikitina, V.N. Khrustalev, D.G. Grudinin, F.A.A. Toze, V.V. Kouznetsov, F.I. Zubkov, Tetrahedron, 2010, 66, 15, 2889] have been analysed within the framework of reactivity parameters derived from DFT in global and local sense at B3LYP/6-31G(d) level of theory.
Keywords: DFT, Diels-Alder reactions, 2,3,4,4a-tetrahydroquinoline, regioselectivity, global and local reactivity parameters, stereoisomers, ethylene, acetylene, nucleophilicity, electrophiles
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