Mesophase behaviour of a cyanobiphenyl molecule in polar aprotic solvent: Rigidity effect

Abstract

In this paper, a theoretical study has been carried out on a liquid crystal compound named p-n-propyl cyanobiphenyl (3CB). The different modes of interaction energy values in a polar aprotic solvent (ethyl acetate) for small amount of translation and rotation are calculated. The corresponding probabilities have been calculated at both room temperature (300 K) and transition temperature (303.3 K). The rigidity parameter for stacking and in-plane interactions has been estimated and then the stability of molecule according to probability and rigidity at definite translation and rotation has been concluded. The change in the characteristics and stability of the compound at transition temperature has been observed. The dependence of mesophase behaviour with change in the certain configurations and orientation of the molecules have been discussed. These observed results provide an insight about the process of mesophase structure and its formation. The present compound may guide in establishing the other molecular models with transition temperature nearer to room temperature.

Preparation and Optical Study of 1-Formamido-5-Isocyanonaphthalene, the Hydrolysis Product of the Potent Antifungal 1,5-Diisocyanonaphthalene

“…This unique behavior makes isonitrile one of the most useful building blocks of "smart materials", such as photochromic complexes [6], supramolecular networks [7], and environmentally sensitive dyes [8]. Moreover, isocyano groups are isoelectronic to cyano groups and could substitute for them in specialty applications, such as liquid crystals [9,10].…”

“…Utilizing the strong electron withdrawing (EW) nature of the isonitrile group, Nagy et al recently developed a novel class of push-pull fluorophores, where the isocyanide group isoelectronic to cyano groups and could substitute for them in specialty applications, such as liquid crystals [9,10].…”