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...

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

The role of temperature in copper electrocrystallization in ammoniachloride solutions

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

Zinc Electrodeposition from Chloride Solutions onto Glassy Carbon Electrode

Synthesis and crystal structures of cis-palladium(II) and cis-platinum(II) complexes containing di...

ELECTROCHEMICAL STUDY ABOUT ZINC ELECTRODEPOSITION ONTO GCE AND HOPG SUBSTRATES

Morphological and magnetic properties of cobalt nanoclusters electrodeposited onto HOPG

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

Cobalt electrodeposition on polycrystalline palladium. Influence of temperature on kinetic parameter...