Mostrando 6 resultados de: 6
Filtros aplicados
Publisher
Journal of Physical Organic Chemistry(3)
International Journal of Quantum Chemistry(1)
Journal of Computational Methods in Sciences and Engineering(1)
Molecules(1)
Área temáticas
Química física(4)
Farmacología y terapéutica(1)
Química analítica(1)
Química inorgánica(1)
Técnicas, equipos y materiales(1)
Classical QSAR and docking simulation of 4-pyridone derivatives for their antimalarial activity
ArticleAbstract: In this work, the minimum energy structures of 22 4-pyridone derivatives have been optimized at DensPalabras claves:Computational study, DFT, Molecular descriptors, Nitrogen compoundsAutores:Alcázar J.J., Flores-Sumoza M., Jose R. Mora, Lezama J., Marquez E.A., Puello-Polo E.Fuentes:googlescopusDFT and ab-initio study on the mechanism of the gas-phase elimination kinetics of 1-chloro-3-methylbut-2-ene and 3-chloro-3-methylbut-1-ene and their isomerization
Conference ObjectAbstract: The mechanisms of the gas-phase elimination kinetics of 1-chloro-3-methylbut-2-ene and 3-chloro-3-mePalabras claves:1-chloro-3-methylbut-2-ene, 3-chloro-3-methylbut-1-ene, ab initio and DFT theory, Gas-phase elimination, kinetics, mechanismAutores:Chuchania G., Córdova-Sintjago T.C., Jose R. Mora, Lezama J., Marquez E.A.Fuentes:googlescopusDensity functional theory and ab initio study on the reaction mechanisms of the homogeneous, unimolecular elimination kinetics of selected 1-chloroalkenes in the gas phase
Conference ObjectAbstract: The mechanisms for the unimolecular elimination kinetics of selected 1-chloroalkenes in the gas phasPalabras claves:1-chloroalkenes, density functional theory, elimination kinetics, G3 and G3MP2 method, mechanismAutores:Berroteran N., Chuchania G., Córdova-Sintjago T.C., Jose R. Mora, Lezama J.Fuentes:googlescopusKinetics and mechanisms of gas-phase decarbonylation of α-methyl-trans-cinamaldehyde and E-2-methyl-2-pentenal under homogeneous catalysis of hydrogen chloride
ArticleAbstract: The kinetics of the gas-phase elimination of α-methyl-trans- cinamaldehyde catalyzed by HCl in the tPalabras claves:E-2-methyl-2-pentenal, Gas-phase elimination, kinetics, α-methyl-trans-cinamaldehydeAutores:Chuchania G., Jose R. Mora, Julio L.L., Lezama J., Maldonado A.Fuentes:scopusTheoretical calculations of the kinetics and mechanisms of the gas phase elimination of primary, secondary, and tertiary 2-hydroxyalkylbenzenes
ArticleAbstract: Theoretical study of the elimination kinetics of 2-phenylethanol, 1-phenyl-2-propanol, and 2-methyl-Palabras claves:1-phenyl-2-propanol and 2-methyl-1-phenyl-2-propanol, 2-phenylethanol, Ab initio and DFT calculations, Gas-phase elimination, kineticsAutores:Albornoz J., Chuchania G., Córdova-Sintjago T.C., Hernandez A.J., Jose R. Mora, Lezama J.Fuentes:googlescopusTheoretical study of neighboring carbonyl group participation in the elimination kinetics of chloroketones in the gas phase
ArticleAbstract: The gas-phase elimination of kinetics 4-chlorobutan-2-one, 5-chloropentan-2-one, and 4-chloro-1-phenPalabras claves:4-chlorobutan-2-one, 5-chloropentan-2-one and 4-chloro-1-phenylbutan-1-one, DFT and MP2 calculations, Gas-phase eliminationAutores:Chuchania G., Córdova-Sintjago T.C., Escalante L., Jose R. Mora, Lezama J., Marquez E.A.Fuentes:googlescopus