Quantum computational calculations of a series of tetrathiafulvalene derivatives linked to N-methylthiocarbamoyl group
1 Laboratory of Aquatic and Terrestrial Ecosystems, Org. and Bioorg. Chem. Group, University of Mohamed-Cherif Messaadia, Souk Ahras, 41000, Algeria.
2 Laboratory of Molecular and Thio-Organic Chemistry, UMR CNRS 6507, INC3M, FR 3038, Labex EMC3, ensicaen and University of Caen, Caen 14050, France.
Research Article
GSC Biological and Pharmaceutical Sciences, 2018, 03(02), 011–023.
Article DOI: 10.30574/gscbps.2018.3.2.0031
Publication history:
Received 18 April 2018; revised on 05 May 2018; accepted on 15 May 2018
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.
Keywords:
Tetrathiafulvalenes; Density functional theory; Computational chemistry; Quantum chemical calculations
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Copyright © 2018 Author(s) retain the copyright of this article. This article is published under the terms of the Creative Commons Attribution Liscense 4.0.
