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Research Article

Year : 2016 | Volume: 1 | Issue: 1 | Pages: 1-11

Thermodynamic and Ultraviolet Stabilities of Para-Azoxyanisole: A Nematic Liquid Crystal

P Lakshmi Praveen1*, T Jaison Jose, A Simi, M David Raju2

doi:10.18831/djphys.org/2016011001

Corresponding author

P Lakshmi Praveen*

Department of Physics, Veer SurendraSai University of Technology, Burla-768 018, Odisha, India.

  • 1. Department of Physics, Veer SurendraSai University of Technology, Burla-768 018, Odisha, India.

Received on: 2015/11/03

Revised on: 2015/12/03

Accepted on: 2015/12/14

Published on: 2016/01/02

  • Thermodynamic and Ultraviolet Stabilities of Para-Azoxyanisole: A Nematic Liquid Crystal, P Lakshmi Praveen, T Jaison Jose, A Simi, M David Raju., 2016/01/02, International Journal of Macro and Nano Physics, 1(1), 1-11, http://dx.doi.org/doi:10.18831/djphys.org/12016011001.

    Published on: 2016/01/02

Abstract

In this paper the optimization of of para-azoxyanisole (PAA) has been carried out with the help of density functional theory, B3LYP functional and 6-31+G (d) basis set. The input geometry taken was crystallographic in nature. AM1 method was used to evaluate the dipole moment and atomic net charge at different atomic centres. The modified Rayleigh-Schrodinger perturbation theory was used to estimate the long-range intermolecular interactions with the help of multicentered-multipole expansion method. For short-range interactions, a potential function of ‘6-exp’ has been considered. Next, Helmholtz free energy and configurational entropy have been calculated. The interaction energy values corresponding to orientational and translational motions at room temperature (300K) and nematic-isotropic transition temperature (408K) during different molecular interaction modes has been used for such a calculation. These parameters have been used to analyze the thermodynamic stability of PAA. The absorption wavelengths of the molecule have been estimated in the Ultraviolet visible region by employing Discrete Fourier Transform (DFT). UV-Vis stability of the molecule has also been discussed.

Keywords

Thermodynamic stability, Phase behaviour, Interaction energy, PAA, DFT.