Quantum Investigation of Structure Electronic and Non-Linear Optical Properties of TTF Separated by Thiophene
Tahar Abbaz *
Laboratory of Aquatic and Terrestrial Ecosystems, University of Mohamed-Cherif Messaadia, Souk Ahras, 41000, Algeria
Amel Bendjeddou
Laboratory of Aquatic and Terrestrial Ecosystems, University of Mohamed-Cherif Messaadia, Souk Ahras, 41000, Algeria
Didier Villemin
Laboratory of Molecular and Thio-Organic Chemistry, UMR CNRS 6507, INC3M, FR 3038, Labex EMC3, Ensicaen and University of Caen, Caen 14050, France
*Author to whom correspondence should be addressed.
Abstract
We investigate in this study, the quantum chemical computations of a series of tetrathiafulvalene (TTF) separated by thiophene 1-4 using the DFT/B3LYP method with 6-31G (d,p) basis set. The optimized structures and geometrical parameters were determined by the same method cited above. In addition, a molecular electrostatic potential map (MEP) has been analyzed for predicting the reactive sites. The calculated HOMO and LUMO energies showed that charge transfer occurs within the molecule. The chemical reactivity parameters (chemical hardness and softness, electro negativity, chemical potential and electro philicity index) were discussed clearly. To find out more reactive sites of the title molecules, condensed Fukui functions have been also calculated. Stability of the compounds arising from hyper-conjugative interaction and charge delocalization has been analyzed using Natural bond orbital (NBO) analysis. NLO properties related to polarizability and hyperpolarizability are also discussed to predict the applications of title compounds.
Keywords: tetrathiafulvalenes, density functional theory, computational chemistry, electronic structure, quantum chemical calculations