Quantum Mechanical Study of 4, 4'-Disubstituted Biphenyls: Part III: HO (CH2)5OC6H4. C6H4CN

Devesh Kumar

Abstract: Structure and bonding in liquid crystals is important and diverse field in the interface between modern physics and chemistry. Structure-property relationship has been a key 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)5OC6H4. C6H4CN) were calculated using DFT method. The vibrations 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.

Keywords: Disubtituted Biphenyls, Liquid Crystals, Mesogen, IR Spectra, Raman Activities