A theoretical study of the regioselectivity of the reaction of six-membered and five-membered nitrones with a series of substituted alkenes-Reference-Cited by-同舟云学术

A theoretical study of the regioselectivity of the reaction of six-membered and five-membered nitrones with a series of substituted alkenes

Published:2024-03-04 Issue:3 Volume:8 Page:23-43
ISSN:2587-1722
Container-title:Turkish Computational and Theoretical Chemistry
language:en
Short-container-title:Turkish Comp Theo Chem (TC&TC)

Author:

Messaoudı Boulanouar¹^ORCID

Affiliation:

1. Ecole supérieure en sciences appliquées de Tlemcen, ESSA-Tlemcen, BP 165 RP Bel Horizon, Tlemcen 13000, Algeria

Abstract

The experimentally observed regioselectivity of a series of alkenes reactions with some nitrones has been thoroughly investigated theoretically using density functional theory (DFT) B3lyp/6-31G(d) level of theory. Both Fukui and Parr indices have been calculated to explain and show the most reactive sites. The electrostatic surface potential has also been studied and analyzed in order to show the positive and negative regions responsible of the possible interaction between the two studied reactants. The theoretical results are in good agreement with the experimental findings.

Publisher

Turkish Computational and Theoretical Chemistry

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