标题：Theoretical study of the chemo- and regioselectivity toward [3+2] cycloaddition reaction between mesitonitrile oxides and 2-fluoren-9-ylidene-malononitrile
期刊名称：Journal of Materials and Environmental Science
印刷版ISSN：2028-2508
出版年度：2017
卷号：8
期号：10
页码：3564-3569
出版社：University of Mohammed Premier Oujda
摘要：The mechanism, the chemo- and regioselectivity toward mesitonitrile oxides and 2-fluoren-9-ylidene-malononitrile in [3+2] cycloaddition reaction, have beentheoretically studied using DFT methods at the B3LYP/6-31(d) computational level.The possible chemoselective and ortho/meta regioselective channels were exploredand characterized. The free energies analyses associated with the different reactionpathways indicated that the 1,3-DC reaction between mesitonitrile oxides and 2-fluoren-9-ylidene-malononitrile were highly chemo- and regiospecific, in agreementwith the experimental outcomes.
关键词：Molecular Electron Density;Theory; regioselectivity; chemoselectivity; [3+2] cycloaddition; The electrostatic potential;
