International Journal of Pure and Applied Physics

  • Year: 2010
  • Volume: 6
  • Issue: 2

A Computational Analysis of Ordering in p-n-Octyloxy Benzoic Acid – A Nematogen

  • Author:
  • G. Sahaya Baskaran2, P. Lakshmi Praveen1, Durga P. Ojha2
  • Total Page Count: 7
  • DOI:
  • Page Number: 127 to 133

2Department of Physics, Andhra Loyola College, Vijayawada-520 008, A.P., India.

1Liquid Crystal Research Laboratory, Post-Graduate Department of Physics, Andhra Loyola College, Vijayawada-520 008, A.P., India.

Abstract

A computational analysis of ordering in p-n-Octyloxy Benzoic Acid (8OBAC) has been carried out based on quantum mechanics and intermolecular forces. The evaluation of atomic net charges and dipole moments at each atomic center has been carried out using the Complete Neglect Differential Overlap (CNDO/2) method. The modified Rayleigh-Schrodinegr perturbation theory along with multicentered-multipole expansion method has been employed to evaluate long-range intermolecular interactions, while a 6-exp potential function has been assumed for short-range interactions. The possible geometrical arrangements between a molecular pair during the different modes of interactions have been considered. A comparative picture of molecular parameters such as total energy, binding energy, and total dipole moment of 8OBAC with other nematogens 9OBAC (p-n-Octyloxy Benzoic Acid) and 10OBAC (p-n-Decyloxy Benzoic Acid) has been given. These computations provide information of a dimer complex, the freedom of a molecule in terms of variations in inclination, separation or sliding of one molecule over the other.

Keywords

CNDO/2 method, interaction energy, quantum chemistry