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

A Semiempirical PM6 Study of Some Aminopyrimidine Derivatives and their Interaction with an Iron Sur...

Mercury Ions Removal from Aqueous Solution Using an Activated Composite Membrane

Chemical Reactivity of Atrazine Employing the Fukui Function

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

Influence of the Cation Nature of the Sulphate Salt on the Electrochemical Synthesis of Sulfate-Dope...

Nucleation and growth of cobalt onto different substrates: Part II. The upd-opd transition onto a go...

Effect of TiO2-Al2O3 sol-gel supports on the superficial Ni and Mo species in oxidized and sulfided ...

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

Synthesis of Zn compounds derived from 1H-benzimidazol-2-ylmethanamine

Cobalt electrodeposition onto highly oriented pyrolytic graphite (HOPG) electrode from ammonium sulf...