Vibration and FMO Studies of PBA and DBA Liquid Crystals with DFT Method

Abstract

Attempts to understand and interpret the inherent phenomena of liquid crystalline materials have changed the scenario of condensed matter physics. These liquid crystals gained importance due to shear with interatomic forces of neighboring atoms due to change in temperature, responsible for phase transitions with textures. In particular shear forces responsible liquid crystalline textures arise due to bonding, columbic attractive forces and hard core repulsive forces between the neighboring atoms that prevent the atoms to occupy their atomic regular sites. The focus of article attempts underlying microscopic phenomena of synthesized liquid crystalline substances with vibration studies and Frontier molecular orbital (FMO) contours. Vibration studies these compounds were interpreted for bonding with shifts in wave numbers of infrared spectra. Shear forces responsible for liquid crystalline nature were interpreted with electron density method, B3LYP method using 6-311G++ (d,p) basis set