Molecular Structure, HOMO-LUMO, MEP and Fukui Function Analysis of Some TTF-donor Substituted Molecules Using DFT (B3LYP) Calculations

Main Article Content

A. Bendjeddou
T. Abbaz
A. K. Gouasmia
D. Villemin

Abstract

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.

Keywords:
Tetrathiafulvalenes, density functional theory, computational chemistry, electronic structure, quantum chemical calculations

Article Details

How to Cite
Bendjeddou, A., Abbaz, T., K. Gouasmia, A., & Villemin, D. (2016). Molecular Structure, HOMO-LUMO, MEP and Fukui Function Analysis of Some TTF-donor Substituted Molecules Using DFT (B3LYP) Calculations. International Research Journal of Pure and Applied Chemistry, 12(1), 1-9. https://doi.org/10.9734/IRJPAC/2016/27066
Section
Original Research Article