Author/Authors :
el idrissi, m. chouaib doukkali university - faculty of science - department of chemistry, laboratory of physical chemistry, Morocco , zoubir, m. chouaib doukkali university - faculty of science - department of chemistry, laboratory of physical chemistry, Morocco , zeroual, a. chouaib doukkali university - faculty of science - department of chemistry, laboratory of physical chemistry, Morocco , zeroual, a. cadi ayyad university - faculty of sciences - laboratory of biomolecular chemistry, natural substances and reactivity, urac 16 semlalia, Morocco
Title Of Article :
UNDERSTANDING THE MECHANISM OF THE REGIOSELECTIVITY OF 1,3-DIPOLAR CYCLOADDITION REACTIONS BETWEEN PROP-2-YN-1-OL AND AZIDO COMPOUNDS USING DFT COMPUTATIONS
Abstract :
The mechanism of the regioselectivity of 1,3-dipolar cycloaddition reactions between prop-2-yn-1-ol 4 and azido-benzene, 4-azido-benzonitrile and 1-azido-4-nitro-benzene have been theoretically studied using DFT methods at the B3LYP/6-311 G(d, p) computational level. The possible ortho/meta regioselective channels were explored and characterized. Analysis of the free energies associated with the different reaction pathways indicates that these reactions are highly meta regioselectives, in agreement with the experimental results.
NaturalLanguageKeyword :
Molecular Electron , Density Theory , regioselectivities , DFT , PES , Parr functions
JournalTitle :
Journal Marocain De Chimie Hétérocyclique
