Abstract: Structure and bonding in liquid crystals is highly rich and diverse field in the interface between modern physics and chemistry. Structure–property relationship has been a central issue for the study of liquid crystals. Most of the liquid crystals have a rod-like structure and contains one or more benzene rings in its core. The strong dipole-dipole interaction exhibits the crystalline phase and has higher thermal stability. To understand the liquid crystalline properties, the IR spectra and Raman activities of 4,4’-Disubstituted Biphenyl (HO(CH2)4OC6H4.C6H4CN) were calculated using DFT method. The vibration associated with peaks were discussed. The atomic charges with point dipole were also computed and discussed. The Humo-Lumo gap as representation of ionization potential, thus computed.

Keywolds: Disubtituted Biphenyls, Liquid Crystals, Mesogen, IR Spectra, Raman Activities.

| DOI: 10.17148/IARJSET.2021.81259