International Journal of Chemical Studies
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P-ISSN: 2349-8528, E-ISSN: 2321-4902   |   Impact Factor: GIF: 0.565 NAAS Rating: 5.31 NEW

International Journal of Chemical Studies

Vol. 5, Issue 6 (2017)
Theoretical investigations on the molecular structure, HOMO–LUMO, Fukui function, NBO analysis and NLO of amino methyl tetrathiafulvalenes compounds by DFT method


Author(s): Hanane Tabbi, Tahar Abbaz, Amel Bendjeddou and Didi Villemin

Abstract: The aim of this study is to find out the molecular characteristic and structural parameters that govern the chemical behavior of tetrathiafulvalene derivatives which are amino methyl tetrathiafulvalenes 1-3. The optimized molecular structure, atomic charges, molecular electrostatic potential, NBO, electronic properties, NLO, energy HOMO, LUMO, gap of the title compounds are studied within the best method in this investigation to determine their reactivity. The theoretical calculations were performed by density functional theory (DFT)/B3LYP technique using 6-31G(d,p) basis set.


Pages: 1368-1375  |  318 Views  10 Downloads

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How to cite this article:
Hanane Tabbi, Tahar Abbaz, Amel Bendjeddou, Didi Villemin. Theoretical investigations on the molecular structure, HOMO–LUMO, Fukui function, NBO analysis and NLO of amino methyl tetrathiafulvalenes compounds by DFT method. Int J Chem Stud 2017;5(6):1368-1375.
International Journal of Chemical Studies