International Journal of Multidisciplinary Research and Development

International Journal of Multidisciplinary Research and Development


International Journal of Multidisciplinary Research and Development
International Journal of Multidisciplinary Research and Development
Vol. 4, Issue 12 (2017)

Molecular structure, NBO analysis, first-hyperpolarizability, and HOMO-LUMO studies of bis(dithiolylidene)-tetrathiapentalene(BDT-TTP) by quantum computational calculations


Tahar Abbaz, Amel Bendjeddou, Hanane Tabbi, Didier Villemin

Optimized molecular structure has been investigated by DFT/B3LYP method combined with 6-31G(d,p) basis set. Stability of the molecule arises from hyperconjugative interactions, charge delocalization and intramolecular hydrogen bond has been analyzed using natural bond orbital (NBO) and nonlinear optical (NLO) analysis. Electronic structures were discussed and the descriptions of frontier molecular orbitals and the relocation of the electron density were determined. EHOMO, ELUMO, energy gap, dipole moment (), global hardness (?), softness (?), electrophilicity index (?), molecular polarizability (?), Mulliken electronegativity (?), and molecular electrostatic potential (MEP) have employed to determine the reactivity of (BDT-TTP) and its derivatives.
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How to cite this article:
Tahar Abbaz, Amel Bendjeddou, Hanane Tabbi, Didier Villemin. Molecular structure, NBO analysis, first-hyperpolarizability, and HOMO-LUMO studies of bis(dithiolylidene)-tetrathiapentalene(BDT-TTP) by quantum computational calculations. International Journal of Multidisciplinary Research and Development, Volume 4, Issue 12, 2017, Pages 66-73
International Journal of Multidisciplinary Research and Development International Journal of Multidisciplinary Research and Development