Regioselectivity of aryl azide cycloaddition to methyl propiolate in aqueous media: experimental evidence versus local DFT HSAB principle
Copyright policy )Regioselectivity of aryl azide cycloaddition to methyl propiolate in aqueous media: experimental evidence versus local DFT HSAB principle
The regioselectivity of the 1,3-dipolar cycloaddition of a series of 4-substituted-phenyl azides to methyl propiolate in aqueous medium has been determined experimentally. Ab initio B3LYP/6- 311+G(d, p) calculations in conjunction with the local HSAB principle developed within density functional theory provided a full rationalization of cycloaddition regioselectivity.
3-Dipolar cycloaddition, QD241-441, hard-soft acid-base principle, 1,3-Dipolar cycloaddition; Azides; Density functional theory; Hard-soft acid-base principle, 1, Organic chemistry, azides, density functional theory
3-Dipolar cycloaddition, QD241-441, hard-soft acid-base principle, 1,3-Dipolar cycloaddition; Azides; Density functional theory; Hard-soft acid-base principle, 1, Organic chemistry, azides, density functional theory
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