DFT study of electro-optical, electronic and thermal properties of 4-n-alkoxy-4′-cynobiphenyl liquid crystal series

Abstract

ABSTRACT In this article, we have performed ab-initio study on the homologues of 4-n-alkoxy-4′-cynobiphenyl (nOCB) series (n = 1–12) using DFT/B3LYP/6-31G(d,p) method. The Raman and UV-vis spectra of nOCB molecules have been analysed using DFT and ZINDO methods respectively. The dependence of electro-optical parameters such as dipole moment, mean polarizability, anisotropy in polarizability and molar refractivity along with global descriptors such as ionization potential, electron affinity, electronegativity, chemical hardness and electrophilicity index on the number of carbon atoms in the alkoxy chain has been examined. Also the variation of thermal parameters with the alkoxy chain length has been analysed. Electro-optical, electronic and thermal properties of nOCB LC molecules (n = 1–12) have been elaborated.