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

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.