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.
Regioselectivity of aryl azide cycloaddition to methyl propiolate in aqueous media: experimental evidence versus local DFT HSAB principle / G. Molteni, A. Ponti. - In: ARKIVOC. - ISSN 1551-7004. - 16:16(2006), pp. 49-56. [10.3998/ark.5550190.0007.g06]
Regioselectivity of aryl azide cycloaddition to methyl propiolate in aqueous media: experimental evidence versus local DFT HSAB principle
G. Molteni;
2006
Abstract
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.
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