Molecular Structure, HOMO-LUMO, MEP and Fukui Function Analysis of Some TTF-donor Substituted Molecules Using DFT (B3LYP) Calculations
A. Bendjeddou *
Laboratory of Aquatic and Terrestrial Ecosystems, Org. and Bioorg. Chem. Group, University of Mohamed-Cherif Messaadia, Souk Ahras, 41000, Algeria
T. Abbaz
Laboratory of Aquatic and Terrestrial Ecosystems, Org. and Bioorg. Chem. Group, University of Mohamed-Cherif Messaadia, Souk Ahras, 41000, Algeria
A. K. Gouasmia
Laboratory of Organic Materials and Heterochemistry, University of Larbi Tebessi, Tebessa, 12000, Algeria
D. Villemin
Laboratory of Molecular and Thio-Organic Chemistry, UMR CNRS 6507, INC3M, FR 3038, Labex EMC3, Ensicaen & University of Caen, Caen 14050, France
*Author to whom correspondence should be addressed.
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