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

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

Cobalt Electrodeposition Process from Electrolytic Baths based on CoSO4 and (NH4)2SO4. Influence of ...

Quantum chemical study of the electrochemical reduction of the [Co(H2O)6]2+ and [Co(NH3)5(H2O)]2+ io...

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

The role of temperature in copper electrocrystallization in ammoniachloride solutions

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

Zinc Electrodeposition from Chloride Solutions onto Glassy Carbon Electrode

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

Underpotential deposition of cobalt onto polycrystalline platinum

Synthesis of Zn compounds derived from 1H-benzimidazol-2-ylmethanamine