Study of molecular spectroscopy of 4-n-octyl, 4′cyanobiphenyl (8CB) and 4′-octyloxy-4-cyanobiphenyl (8OCB) liquid crystal molecules using density functional theory

In this article, an attempt has been made to obtain the optimized geometry and calculate the IR and Raman vibration frequencies of 8CB and 8OCB liquid crystals using DFT/B3LYP method with basis set 6–31G(d,p). The molecules selected for the present investigation are quite interesting because they show excellent chemical and thermal stability due to the strong, and unique physical properties of the C-N bond, which contributes to the performance and photonic applications.