Producción Científica Profesorado

Influence of the molecular interaction in the value of molecular volume for the isotropic-nematic transition of p-azoxianisol using the model HERSW in conjuntion with IPCM model



Mendoza Huizar, Luis Humberto

2012

Garcia-Sanchez, E.; Gonzalez-Cabrera, A. E.;Mendoza-Huizar, L. H.; De Lira Gomez, R. (2012, DIC), Influence of the molecular interaction in the value of molecular volume for the isotropic-nematic transition of p-azoxianisol using the model HERSW in conjuntion with IPCM model. AFINIDAD, 69(560), 259-265.


Abstract


Resumen: In this work, we analyzed the experimental pressure-temperature behavior in the Isotropic-Nematic phase transition for 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 liquid crystals (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.



Producto de Investigación




Artículos relacionados

ELECTROCHEMICAL STUDY ABOUT ZINC ELECTRODEPOSITION ONTO GCE AND HOPG SUBSTRATES

Underpotential deposition of cobalt onto polycrystalline platinum

Electrochemical kinetic study about cobalt electrodeposition onto GCE and HOPG substrates from sulfa...

Analysis of the experimental pressuretemperature behavior in the isotropicnematic phase transition f...

Nucleation and Growth Kinetics of Electrodeposited Sulfate-Doped Polypyrrole: Determination of the D...

A Voltammetric Study Of The Underpotential Deposition Of Cobalt Onto A Glassy Carbon Electrode

Estudio de las Interacciones Ácido Húmico-Metales Pesados y Determinación de sus Constantes de Estab...

The role of temperature in copper electrocrystallization in ammoniachloride solutions

Theoretical and Experimental Study of Cobalt Nucleation and Growth onto Gold Substrate with Differen...

THEORETICAL STUDY ON THE MODIFICATION OF ACTIVE SITES IN GOLD SURFACES MODELED AS FINITE CLUSTERS: I...