Electronic, optical and spectroscopic properties of N-dialkyl-imidazolium hexafluorophosphate (CMIM.PF) ionic liquid crystal molecules investigated by computational methods.

In this present work, we calculate the electronic, spectroscopic and nonlinear optical properties (NLO) of N-dialkyl-imidazolium hexafluorophosphate (CMIM.PF, where N = 10, 12, 14, 16, 18, 20) ionic liquid crystal molecules under the effect of alkyl chain length variation in cation moiety [CMIM] with fixed anion [PF]. CONTEXT: The majority of research on ionic liquid crystal to date has been focused on experiments, while theoretical studies on the optical properties of ionic liquid crystal have been extremely rare.

Quantum mechanical studies of -azoxyanisole and identification of its electro-optic activity.

Liquid crystals (LCs) are used in displays, visors, navigation systems and many more. Amongst a wide range of LCs, -azoxyanisole (PAA) is considered to be an active LC. Focusing on different properties of this molecule, in the reported study, the theoretical identification of quantum mechanical parameters and the identification of electro-optic properties are carried out.