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

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

Revisión de variables de diseño y condiciones de operación en la electrocoagulación

Electrochemical kinetic study about cobalt electrodeposition onto GCE and HOPG substrates from sulfa...

The role of temperature in copper electrocrystallization in ammoniachloride solutions

Synthesis, Characterization and Catalytic Activity of Supported NiMo Catalysts

Do Spiroarsoranes Exhibit Polytopal Equilibrium in Solution?

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

Chemical Reactivity of Atrazine Employing the Fukui Function

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

Predicting the Phase Diagram of a Liquid Crystal Using the Convex Peg Model and the Semiempirical PM...