Effect of new DFT methods on spectroscopy and NLO analysis of
2-Bromo-5-nitrothiozole and Nitrosodimethylamine
Abstract
The present study reports the effect new DFT methods introduced in
Gaussian 16 viz B2PLYP, B2PLYPD, DSDPBEP86 and MPW2LPLYP on
spectroscopic characterization and nonlinear optical properties (NLO) of
2-Bromo-5-nitrothiozole and Nitrosodimethylamine. The obtained results
have compared with the old DFT as well as MP2 and HF. The spectroscopic
characterization viz. geometrical parameters, vibrational, electronic
absorption spectra and HOMO to LUMO gap with their molecular orbitals
have been reported. The geometrical parameters such as optimized energy,
dipole moment, bond length and angles have reported for both molecules
at all methods using higher basis set (6-311++G**). The first and second
order hyperpolarizabilities have also been reported for both
2-Bromo-5-nitrothiozole (C3HBrN2O2S) & Nitrosodimethylamine (C2H6N2O)
molecules at all methods. This study shows that these two molecules are
responsive to nonlinear optical (NLO), which reflect its enhanced
applicability in development of photonic devices. The finite field
approach has been applied for calculating first and second
hyperpolarizabilities β and ϒ respectively. The HOMO to LUMO energy gap
of Nitrosodimethylamine is found to be greater than that of
2-Bromo-5-nitrothiozole. All these calculations have performed using
Gaussian 16 program package.