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ISSN Print: 2394-7500, ISSN Online: 2394-5869, CODEN: IJARPF

Impact Factor: RJIF 5.2

International Journal of Applied Research

Vol. 3, Issue 11, Part G (2017)

Density functional theory studies on the structure and first order molecular hyperpolarizability of di (tert-butylbenzylthio) tetrathiafulvalene derivatives

Author(s)
Tahar Abbaz, Amel Bendjeddou and Didier Villemin
Abstract
The molecular structure of di(tert-butylbenzylthio) tetrathiafulvalene derivatives was investigated by density functional theory employing Becke’s three parameter hybrid exchange functional with Lee-Yang-Parr (B3LYP) co-relational functional involving 6-31G(d,p) basis set. The non-linear optical (NLO) properties of the title molecules are computed. The first order hyperpolarizability (β0) of the molecular system and related properties (β, α0 and Δα) are calculated using DFT method on the basis of finite-field approach. The molecular electrostatic potential (MEP) surface maps are plotted and explained in detail. The significant changes in occupancies and the energies of bonding and antibonding orbital have been explained in detail. Reactivity descriptors, Fukui functions and electrophilic sites are found and discussed.
Pages: 426-433  |  206 Views  12 Downloads
How to cite this article:
Tahar Abbaz, Amel Bendjeddou and Didier Villemin. Density functional theory studies on the structure and first order molecular hyperpolarizability of di (tert-butylbenzylthio) tetrathiafulvalene derivatives. International Journal of Applied Research. 2017; 3(11): 426-433.
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