Quantum Mechanical Study of 4, 4’-Disubstituted Biphenyls:Part VII: HO(CH2)9OC6H4.C6H4CN

Abstract: Geometrical anisotropy of small molecules with high polarizability may exhibit one or more liquid crystalline phases as well the familiar crystalline and isotropic phases. 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. Characteristically, it is observed that liquid crystalline compounds have a rigid core, which acts as the mesogenic unit and flexible alkyl chains at the terminal ends. 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)9OC6H4.C6H4CN) were calculated using DFT method. The vibration associated with peaks was discussed. The atomic charges with point dipoles were also computed. The Humo-Lumo gap as representation of band gap, thus computed.

Keywords: 4,4'-disubstituted biphenyl, Liquid Crystals, Mesogen, IR Spectra, Raman Activities