TITLE:
Molecular Structure, Vibrational Assignments and Non-Linear Optical Properties of 4,4’ Dimethylaminocyanobiphenyl (DMACB) by DFT and ab Initio HF Calculations
AUTHORS:
Charef Tabti, Nadia Benhalima
KEYWORDS:
Ab Initio, 4, 4’ Dimethylaminocyanobiphenyl (DMACB), Dipole Moment, Polarizability, Hyperpolarizability, Non-Linear Optics (NLO), Vibrational Spectra, Density Functional Calculations
JOURNAL NAME:
Advances in Materials Physics and Chemistry,
Vol.5 No.7,
July
22,
2015
ABSTRACT: In
the present study, structural properties of 4,4’ dimethylaminocyanobiphenyl
(DMACB) have been studied extensively by using ab initio Hartree Fock (HF) and density functional theory (DFT)
employing B3LYP/B3PW91 exchange correlation levels of theory. The vibrational
frequencies of DMACB in the ground state have been calculated by using Hartree
Fock level and density functional method (B3LYP/B3PW91) with 6-31G(d, p), basis
set. Nonlinear optical (NLO) behavior of the examined molecule is investigated
by the determination of the electric dipole moment μ, the polarizability α,
and the hyperpolarizability β by
using the B3LYP/B3PW91 methods.