Author/Authors
bahadi, rania badji mokhtar-annaba university - departement of chemistry, laboratory of applied organic chemistry, synthesis of biomolecules and molecular modelling group, Annaba, Algeria , berredjem, malika badji mokhtar-annaba university - departement of chemistry, laboratory of applied organic chemistry, synthesis of biomolecules and molecular modelling group, Annaba, Algeria , bouchareb, fouzia badji mokhtar-annaba university - departement of chemistry, laboratory of applied organic chemistry, synthesis of biomolecules and molecular modelling group, Annaba, Algeria , bouzina, abdeslem badji mokhtar-annaba university - departement of chemistry, laboratory of applied organic chemistry, synthesis of biomolecules and molecular modelling group, Annaba, Algeria
Title Of Article
Quantum computational calculations of novel N-sulfonylimine derivatives.
شماره ركورد
42825
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.
From Page
23
NaturalLanguageKeyword
N , sulfonylimine , DFT , Fukui functions , MEPS
JournalTitle
Revue Des Sciences Et De La Technologie, Synthèse
To Page
36
JournalTitle
Revue Des Sciences Et De La Technologie, Synthèse
Link To Document