Influence of the molecular interaction in the value of molecular volume for the isotropicnematic transition of p-azoxianisol using th emodel HERSW in conjuntion with IPCM model

Abstract

In this work, we analyzed the experimental pressure-temperature behavior in the Isotropic-Nematic phase transitionfor the liquid crystal p-azoxianisol at 1 atm using a development for the HERSW Conveg Peg model. Additionally, we obtained the values of the molecular volumes for the hard and attractive cores from theoretical quantum calculations at PM3, PM6 and B3LYP/6-311++G levels considering the molecular interaction among the liquidcrystals (PAA)5. We found that the best prediction for experimental data appears when the effect of the molecular interaction is considered in the volume calculation. Specifically for a/b=3.7, V0=70.86 A3 and a/bl=1.95 the best prediction was obtained