Producción Científica Profesorado

Chemical Reactivity of Atrazine Employing the Fukui Function



Mendoza Huizar, Luis Humberto

2011

Chemical reactivity of atrazine employing the Fukui function. Luis Humberto Mendoza-Huizar, Clara Hilda Rios-Reyes. J. Mex. Chem. Soc. 2011, 55(3), 142-147. ISSN 1870-249X


Abstract


In the present work we calculated reactivity descriptors for atrazine at MP2/6-311++G(2d,2p)//B3LYP/6-311++G(2d,2p) level in order to analyze its reactivity. Reactivity descriptors such as ionization energy, molecular hardness, electrophilicity, condensed Fukui function and total energies were determined to identify changes in the reactivity of atrazine in the gas and aqueous phases. The influence of the solvent was taken into account with the PCM model. The values of the reactivity descriptors indicated that the interaction of atrazine with water diminished its reactivity in comparison with the exhibitedin gas phase. Also, it was found that the electrophilic and free radical attacks were equivalent and they were located on all the cases in the ethylamine and isopropylamine groups.



Producto de Investigación




Artículos relacionados

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

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

Influence of the Crystallinity of the Substrate on Kinetic Parameters of Zinc Electrodeposition Proc...

Chemical Reactivity of Atrazine Employing the Fukui Function

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

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

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

Magnetic transition phase diagram of cobalt clusters electrodeposited on HOPG: Experimental and micr...

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

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