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




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