Producción Científica Profesorado

A theoretical study of the intermolecular interactions in the p-azoxyanisole liquid crystal.

Mendoza Huizar, Luis Humberto


A theoretical study of the intermolecular interactions in the p-azoxyanisole liquid crystal. LH Mendoza Huizar, CH Rios-Reyes, E García Sanchez. Journal of Molecular Liquids. Volume 199, November 2014, Pages 530?537. doi:10.1016/j.molliq.2014.10.005. ISSN: 0167-7322.


In the present work, we have analyzed the intermolecular interactions in a monomer and dimer of 4,4?-dimethoxyazoxybenzene (PAA) liquid crystal. These interactions were evaluated through the functionals PBE, PW91, M06-L, M06-HF, M06, M06-2X, B97-D and wB97X-D and different basis set. The results suggest that the wB97-XD/6-311++G(d,p), M06-2X/6-311++G(d,p) and M06L/6-311++G(d,p) levels of theory are adequate to analyze the intermolecular interactions of PAA dimers. The intermolecular interactions were analyzed through the non-covalent interaction index (NCI) and the LMO-EDA method. The results indicate that the electrostatic contribution to the total interaction energy in PAA dimers is above 85% suggesting that the alignment in this liquid crystal is caused mainly by the formation of intermolecular hydrogen bonds at the ends of PAA.

Producto de Investigación

Artículos relacionados

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

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

Morphological and magnetic properties of cobalt nanoclusters electrodeposited onto HOPG

Characterization of Main Anthocyanins Extracted from Pericarp Blue Corn by MALDI-ToF MS

Quantum chemical study of the electrochemical reduction of the [Co(H2O)6]2+ and [Co(NH3)5(H2O)]2+ io...

Synthesis, Characterization and Catalytic Activity of Supported NiMo Catalysts

Underpotential deposition of cobalt onto polycrystalline platinum

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

Cobalt Electrodeposition Process from Electrolytic Baths based on CoSO4 and (NH4)2SO4. Influence of ...

Chemical Reactivity of Atrazine Employing the Fukui Function