Quantum Mechanical Study of 4-Alkyl 4’-Cyano Biphenyls: Part II: C11H23-C6H5-C6H5-CN

The physical property and molecular structure of the liquid crystal (LC) molecules is responsible for the electro-optical response. The cyanobiphenyls (nCB) LCs are highly polar, so they have very high electrochemical and thermal stability. These LCs are very popular in liquid crystal device design. In this work the IR spectra and Raman activities of 4-Alkyl 4’-Cyano Biphenyls (C11H23-C6H5-C6H5-CN) were calculated using DFT method. The spectroscopy analysis was done for vibration associated with peaks were discussed. The atomic charges with point dipole were also computed and discussed. The optical polarizability of the nCB LC molecules is an important parameter and it was also computed. The Homu-Lumo gap represent the ionization potential was also computed.