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 ï¬nd 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 | 931 Views 155 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.
