Abstract

A COMPUTATIONAL STUDY ON MOLECULAR GEOMETRIES, CHEMISTRY REACTIVITY DESCRIPTORS OF TTP DERIVATIVES

Tahar Abbaz*, Amel Bendjeddou and Didier Villemin

ABSTRACT

The optimized molecular structures of TTP derivatives 1-4 have been investigated theoretically using Gaussian 09 software package. The HOMO and LUMO analysis is used to determine the charge transfer within the molecules. The stability of the molecule arising from hyper-conjugative interaction and charge delocalization has been analyzed using NBO analysis. Molecular Electrostatic Potential reveals the sites for electrophilic attack and nucleophilic reactions in the molecules. All calculations were performed by the DFT method with B3LYP/6-31G(d,p) basis sets.

Keywords: tetrathiafulvalenes; density functional theory; computational chemistry; electronic structure; quantum chemical calculations.