Journal of Research in Physics and Applied Sciences ISSN: 3139-1397 (Online)

Author: P. Lakshmi Praveen

Abstract: We adopted a theoretical approach to determine the preferred molecular pair configuration of 4′â€(3,4,5â€trifluorophenyl)â€4â€alkylbicyclohexyl (3FPnBCH) with n=3 (3FP3BCH), and n=5 (3FP5BCH) under translational and orientational motions. Detailed methodology has been described to calculate the interaction energies between a molecular pair. The configurational probability at transition temperature has been estimated using Maxwell-Boltzmann formula using interaction energy values as an input. Phase behaviour of the molecules has been analyzed using translational rigidity studies. Calculated UV absorption spectra using CNDO/S, INDO/S methods have been analyzed. The ï°ï‚®ï°* transitions, electro chemical properties based on HOMO, LUMO energies, and principal polarizability components, and anisotropy of polarizability have been reported to realize the kinetic stability, global reactivity, and non-linear optical activity of these molecules.