Portal de Periódicos da CAPES

Molecular Structure and Conformational Behavior of a Nematogen—A Statistical Approach

2011; Taylor & Francis; Volume: 537; Issue: 1 Linguagem: Inglês

10.1080/15421406.2011.556455

1563-5287

P. Lakshmi Praveen, Durga P. Ojha,

Liquid Crystal Research Advancements

Molecular structure and conformational behavior of a nematogen p-ethoxy salicylidene-n-butyl aniline (ESBA) has been studied with respect to translational and orientational motions. The atomic net charge and dipole moment components at each atomic center have been evaluated using the complete neglect differential overlap (CNDO/2) method. The modified Rayleigh-Schrodinger perturbation theory along with multicentered-multipole expansion method has been employed to evaluate the long-range intermolecular interactions, and a 6-exp potential function has been assumed for short-range interactions. The interaction energy values obtained during the different modes of molecular interactions have been taken as input to calculate the configurational probability at room temperature (300 K). On the basis of stacking, in-plane, and terminal interaction energy calculations, all possible geometrical arrangements between the molecular pairs have been considered. The effect of nonmesogenic and noninteracting solvent (benzene) has also been studied. Further, the analysis of conformational behavior provides valuable information on configurational freedom of a molecule that may be useful in understanding the structure of phases and their transitions.