Producción Científica Profesorado

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



Mendoza Huizar, Luis Humberto

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

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

Morphological and magnetic properties of cobalt nanoclusters electrodeposited onto HOPG

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

Synthesis and crystal structures of cis-palladium(II) and cis-platinum(II) complexes containing di...

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

The role of temperature in copper electrocrystallization in ammoniachloride solutions

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

Synthesis, Characterization and Catalytic Activity of Supported NiMo Catalysts

Cobalt electrodeposition onto highly oriented pyrolytic graphite (HOPG) electrode from ammonium sulf...

Predicting the Phase Diagram of a Liquid Crystal Using the Convex Peg Model and the Semiempirical PM...