Quantum Mechanical Study of 4, 4’-Disubstituted Biphenyls: Part IV: HO(CH2)6OC6H4.C6H4CN

Structure and bonding in liquid crystals are significant and diverse field in the interface between modern physics and chemistry. Structure–property relationship is also 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)6OC6H4.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.