Phase estimation absorption analysis and models of liquid crystals structure substituent and solvent effects

Abstract

In microscopic level, mesophases are investigated in its pure form and also in different suitable solvent effects. In the first sight, a comparative study has been provided in cyanobiphenyls with uniformly ascending odd homologue values (3, 5 and 7) for better clarity about the extra ordinary mesomorphic properties. The polarity of the solvent and length of the alkyl tail in the molecules are taken into account. Molecular correlations are considered for stacked and in-plane mode. Research outcomes mainly focused on stable molecular configurations with moderate ordering by means of statistical and thermodynamic methodology. Then analogy between both the methods are looked into deeply to establish the theoretical support to this study. Molecular geometry has been constructed on the basis of crystallographic co-ordinates available in the literature. Primary components like atomic charges and dipole moment can be found by CNDO/2 semiempirical approach. Extended molecular interactions are predicted by revised Rayleigh-Schrödinger perturbation method in association with multicentered multipole expansion approach. The probability of occurrence of a certain phase is studied minutely in two different natures of solvent DMSO (dielectric constant: 46.45) and ethanol (dielectric constant: 24.55). Thermodynamical potentials are calculated and involved in phase study. newlineFor multiple thermodynamic application of alkoxy benzoic acids, theoretical aspects progressed on the basis of geometric structure and phase of the mesomorphic phase compounds. The octyl and nonyl homologues are compared with each other by means of interaction energy corresponding to liner and rotational coordinates. Presence of invariable energy regions are invested for pure molecules and also under the solvation of DMSO and DMF (dielectric constant: 38). The relative changes in free energy value, disorderness are scrutinized for comparative study between two compounds in two solvents. newline