No abstract

This study has used ab initio technique to investigate the electro-optical and electronic properties of N-(4-methoxybenzylidene)-4-butylaniline (MBBA), a nematic liquid crystal between 21 and 48 °C, surrounded by gas and acetonitrile medium, in the presence and absence of electric field. The optimization and analysis of various electro-optical and electronic parameters along with absorption spectrum have been performed using 𝝎B97xD/6-311+G(d,p) and M062X/6-311+G(d,p) methods. Under the electric field, electro-optical parameters of MBBA surrounded by acetonitrile are increased, indicating its suitability for display device development application. Global reactivity descriptors reveal that electronic properties of the MBBA LC also high in acetonitrile medium as compared to that of the gas. Furthermore, using second order perturbation theory and the multicentered-multipole expansion technique, the mutual interactions between a pair of MBBA molecules are examined, revealing the nematic behavior of MBBA molecule.