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
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.
How to cite this article:
Tahar Abbaz, Amel Bendjeddou, Didier Villemin. Density functional theory studies on the structure and ﬁrst order molecular hyperpolarizability of di (tert-butylbenzylthio) tetrathiafulvalene derivatives. Int J Appl Res 2017;3(11):426-433.