Synthèse
Volume 27, Numéro 2, Pages 23-36
2021-12-29

Quantum Computational Calculations Of Novel N-sulfonylimine Derivatives



Authors : Bahadi Rania . Berredjem Malika . Bouchareb Fouzia . Bouzina Abdeslem .

Abstract

A computer model based on the density functional theory (DFT) was developed for the identification of the physico-chemical parameters governing the bioactivity of novel N-sulfonylimine derivatives 1a-1f containing a potential antibacterial pharmacophore sulfonamide unit. This study was performed using DFT / B3LYP with 6-31G (d, p) basis set. Information on the size, shape, charge density distribution, and site of chemical reactivity of molecules 1a-1f was obtained by mapping the electron density isosurface with the electrostatic potential surface. The energies of frontier molecular orbitals and the LUMO-HOMO energy gap are measured to explain electronic transitions. To find the most reactive sites of the molecules studied, condensed Fukui functions were also calculated. The six compounds 1a-1f analyzed here were previously synthesized by our group

Keywords

N-sulfonylimine ; DFT ; Fukui functions ; MEPS

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