|
|
|
|
UNDERSTANDING THE MECHANISM OF THE REGIOSELECTIVITY OF 1,3-DIPOLAR CYCLOADDITION REACTIONS BETWEEN PROP-2-YN-1-OL AND AZIDO COMPOUNDS USING DFT COMPUTATIONS
|
|
|
|
|
|
|
|
نویسنده
|
el idrissi m. ,zoubir m. ,zeroual a.
|
|
منبع
|
journal marocain de chimie hétérocyclique - 2017 - دوره : 16 - شماره : 1 - صفحه:179 -185
|
|
چکیده
|
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.
|
|
کلیدواژه
|
Molecular Electron-Density Theory ,regioselectivities ,DFT ,PES ,Parr functions
|
|
آدرس
|
chouaib doukkali university, faculty of science, department of chemistry, laboratory of physical chemistry, Morocco, chouaib doukkali university, faculty of science, department of chemistry, laboratory of physical chemistry, Morocco, chouaib doukkali university, faculty of science, department of chemistry, laboratory of physical chemistry, Morocco. cadi ayyad university, faculty of sciences, laboratory of biomolecular chemistry, natural substances and reactivity, urac 16 semlalia, Morocco
|
|
پست الکترونیکی
|
zeroual19@yahoo.fr
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
Authors
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|