Producción Científica Profesorado

Chemical Reactivity of Quinclorac Employing the HSAB local principle - Fukui Function.



Rodríguez Ávila, José Antonio

2015

Chemical Reactivity of Quinclorac Employing the HSAB local principle - Fukui Function. Luis H. Mendoza Huizar, Clara H. Rios-Reyes, Nubia J. Olvera-Maturano, Juvencio Robles, José A. Rodriguez. Open Chemistry; 2015: 13: 1-10. DOI: 10.1515/chem-2015-0008


Abstract


In the present work we have calculated severalDFT reactivity descriptors for quinclorac at the B3LYP/6-311++G(2d,2p) and MP2/6-311++G(2d,2p) levels of theory inorder to analyze its reactivity. Reactivity descriptors suchas ionization energy, molecular hardness, electrophilicity,condensed Fukui function and total energies weredetermined to predict the reactivity of quinclorac. Theinfluence of the solvent was taken into account employingthe PCM model. The results indicate that the solvationmodifies the values of quinclorac reactivity descriptors.The Fukui function values predict that an electrophilicattack on quinclorac might cause a dechlorination, whilea nucleophilic attack might lead to a decarboxylation anda free radical attack would cause a hydrogen substitutionon the quinoline ring. Quinclorac in deprotonated formwould be susceptible to decarboxylation through anelectrophilic attack while nucleophilic and free radicalattacks would cause an attack on the hydrogens of thering.



Producto de Investigación




Artículos relacionados

Renewable stationary phase liquid magnetochromatography: determining aspartame and its hydrolysis pr...

Potentiometric quantification of saccharin by using a selective membrane formed by pyrrole electropo...

Chemical studies of anthocyanins: A review

Facilitated transport of Hg(II) through novel activated composite membranes

Magnetic solid phase extraction based on phenyl silica adsorbent for the determination of tetracycli...

Sequential Injection Spectrophotometric Determination of Diclofenac in Urine and Pharmaceutical Form...

Chemical studies of anthocyanins: A review

cis-Palladium(II) complexes of derivatives of di-(2-pyridyl)methane: Study of the influence of the b...

Validation of a tubular bismuth film amperometric detector: Determination of diclofenac sodium by mu...

Determination of primary amino acids in wines by high performance liquid magneto-chromatography