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. ISSN 0001-9704


Abstract


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

A theoretical quantum study on the distribution of electrophilic and nucleophilic active sites on Ag...

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

Bioacumulación y daños genotóxicos en Pez Cebra (Danio rerio) por arsénico en aguas de Zimapán, Hida...

Kinetics of Polypyrrole Films Doped with Sulphate Ions Electrodeposited Over Graphite - Epoxy Resin ...

Potentiometric behavior of graphite-epoxy electrochemical transducers towards anions, cations and pH...

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

Do Spiroarsoranes Exhibit Polytopal Equilibrium in Solution?

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

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

Nucleation and growth of cobalt onto different substrates: Part I. Underpotential deposition onto a ...