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

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

Morphological and magnetic properties of cobalt nanoclusters electrodeposited onto HOPG

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

ELECTROCHEMICAL STUDY ABOUT ZINC ELECTRODEPOSITION ONTO GCE AND HOPG SUBSTRATES

Copper Electrodeposition On Glassy Carbon And Highly Oriented Pyrolytic Graphite Substrates From Per...

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

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

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

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

Chemical Reactivity of Atrazine Employing the Fukui Function