Quantum computational calculations of a series of tetrathiafulvalene derivatives linked to N-methylthiocarbamoyl group

Abbaz Tahar; Bendjeddou Amel; Villemin Didier

doi:10.30574/gscbps.2018.3.2.0031

Authors

Abbaz Tahar Laboratory of Aquatic and Terrestrial Ecosystems, Org. and Bioorg. Chem. Group, University of Mohamed-Cherif Messaadia, Souk Ahras, 41000, Algeria.
Bendjeddou Amel Laboratory of Aquatic and Terrestrial Ecosystems, Org. and Bioorg. Chem. Group, University of Mohamed-Cherif Messaadia, Souk Ahras, 41000, Algeria.
Villemin Didier Laboratory of Molecular and Thio-Organic Chemistry, UMR CNRS 6507, INC3M, FR 3038, Labex EMC3, ensicaen and University of Caen, Caen 14050, France.

DOI:

https://doi.org/10.30574/gscbps.2018.3.2.0031

Keywords:

Tetrathiafulvalenes, Density functional theory, Computational chemistry, Quantum chemical calculations

Abstract

We investigate in this study, the quantum chemical computations of a series of tetrathiafulvalene derivatives linked to N-methylthiocarbamoyl group 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, electronegativity, chemical potential and electrophilicity 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.

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