Producción Científica Profesorado

Chemical reactivity of quinmerac herbicide through the fukui function.



Mendoza Huizar, Luis Humberto

2014

9.Chemical reactivity of quinmerac herbicide through the fukui function. LH Mendoza-Huizar - Acta Chimica Slovenica, 61(4), 694-702, 2014. ISSN? 1318-0207.https://journals.matheo.si/index.php/ACSi/article/download/1257/326


Abstract


In the present work we have calculated DFT reactivity descriptors for quinmerac (7-chloro-3-methylquinoline-8-carboxylicacid) at the MP2/6-311++G(d,p)//B3LYP/6-311++G(2d,2p) level of theory to analyze its reactivity. Reactivitydescriptors such as ionization energy, molecular hardness, electrophilicity, condensed Fukui function and total energieswere calculated to predict changes in its reactivity. The Fukui function values predict that electrophilic and free radicalattacks on quinmerac might cause aromatic substitutions, while nucleophilic attacks would cause cleavage of the C=Nbond



Producto de Investigación




Artículos relacionados

Nucleation and growth of cobalt onto different substrates: Part I. Underpotential deposition onto a ...

ELECTROCHEMICAL STUDY ABOUT ZINC ELECTRODEPOSITION ONTO GCE AND HOPG SUBSTRATES

Synthesis, Characterization and Catalytic Activity of Supported NiMo Catalysts

Kinetic study of the cobalt electrodeposition onto glassy carbon electrode from ammonium sulfate sol...

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

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

Evaluación de Esteroides Aromáticos como Indicadores de Madurez Térmica en Extractos de Roca

Mercury Ions Removal from Aqueous Solution Using an Activated Composite Membrane

Do Spiroarsoranes Exhibit Polytopal Equilibrium in Solution?

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