Résumé

In this letter, through computational study based on density functional theory (DFT/B3LYP) using basis set 6-31G (d,p) a number of global and local reactivity descriptors were computed to predict the reactivity and the reactive sites on the molecules. The molecular geometry and the electronic properties such as frontier molecular orbital (HOMO and LUMO), ionization potential (I) and electron affinity (A) were investigated to get a better insight of the molecular properties. Molecular electrostatic potential (MEP) for all compounds were determined to check their electrophilic or nucleophilic reactivity. The chemometric methods PCA and HCA were employed to find the subset of variables that could correctly classify the compounds according to their reactivity.

Information

Item Type:	Journal
Divisions:	» Laboratoire des Ecosystèmes Aquatiques et Terrestres » Faculté des Sciences et de la Technologie
ePrint ID:	565
Date Deposited:	2016-09-25
Further Information:	Google Scholar
URI:	https://www.univ-soukahras.dz/fr/publication/article/565

BibTex