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

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

Chemical Reactivity of Atrazine Employing the Fukui Function

Characterization of Main Anthocyanins Extracted from Pericarp Blue Corn by MALDI-ToF MS

Morphological and magnetic properties of cobalt nanoclusters electrodeposited onto HOPG

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

A Voltammetric Study Of The Underpotential Deposition Of Cobalt Onto A Glassy Carbon Electrode

Nucleation and Growth Kinetics of Electrodeposited Sulfate-Doped Polypyrrole: Determination of the D...

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

THEORETICAL STUDY ON THE MODIFICATION OF ACTIVE SITES IN GOLD SURFACES MODELED AS FINITE CLUSTERS: I...

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