Producción Científica Profesorado

GLOBAL AND LOCAL REACTIVITY DESCRIPTORS FOR PICLORAM HERBICIDE: A THEORETICAL QUANTUM STUDY.



Mendoza Huizar, Luis Humberto

2015

GLOBAL AND LOCAL REACTIVITY DESCRIPTORS FOR PICLORAM HERBICIDE: A THEORETICAL QUANTUM STUDY. L. H. Mendoza-Huizar, Quim. Nova, 38, pp. 71-76, 2015. Print version ISSN 0100-4042http://dx.doi.org/10.5935/0100-4042.20140283


Abstract


In this work, we studied the reactivity of picloram in the aqueous phase at the B3LYP/6-311++G(2d,2p) and MP2/6-311++G(2d,2p) levels of theory through global and local reactivity descriptors. The results obtained at the MP2 level indicate that the cationic form of picloram exhibits the highest hardness while the anionic form is the most nucleophilic. From the Fukui function values, the most reactive site for electrophilic and free radical attacks are on the nitrogen in the pyridine ring. The more reactive sites for nucleophilic attacks are located on the nitrogen atom of the amide group and on the carbon atoms located at positions 2 and 3 in the pyridine ring.



Producto de Investigación




Artículos relacionados

Bioacumulación y daños genotóxicos en Pez Cebra (Danio rerio) por arsénico en aguas de Zimapán, Hida...

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

Morphological and magnetic properties of cobalt nanoclusters electrodeposited onto HOPG

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

Influence of the Crystallinity of the Substrate on Kinetic Parameters of Zinc Electrodeposition Proc...

Underpotential deposition of cobalt onto polycrystalline platinum

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

Zinc Electrodeposition from Chloride Solutions onto Glassy Carbon Electrode

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