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

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

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

Efecto de la composición del soporte sobre las estructuras superficiales de óxidos de níquel y molib...

Mercury Ions Removal from Aqueous Solution Using an Activated Composite Membrane

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

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

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

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 ...

Hydrogen bond studies in substituted N-(2-hydroxyphenyl)--2-[(4-methylbenzenesulfonyl)amino]acetamid...