Mostrando 10 resultados de: 18
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Journal of Physical Chemistry A(4)
International Journal of Chemical Kinetics(3)
Computational and Theoretical Chemistry(2)
Journal of Molecular Structure: THEOCHEM(2)
Journal of Physical Organic Chemistry(2)
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Química física(18)
Química analítica(16)
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A new insight on the gas phase retro-Diels-Alder reaction of bicyclic compounds: Density functional theory calculations
ArticleAbstract: The mechanisms of the gas-phase thermal decomposition of bicyclo[2.2.1]heptadiene and 3,7,7-trimethyPalabras claves:3,7,7-trimethylbicyclo[2.2.1]hept-2-ene, Bicyclo[2.2.1]heptadiene, Gas-phase elimination, kinetics, Theoretical calculationsAutores:Chuchania G., Córdova-Sintjago T.C., Jose R. Mora, Lezama J.Fuentes:googlescopusDFT calculations of triethyl and trimethyl orthoacetate elimination kinetics in the gas phase
ArticleAbstract: The reaction paths for the gas-phase molecular elimination of triethyl and trimethyl orthoesters werPalabras claves:Autores:Chuchania G., Córdova-Sintjago T.C., Jose R. Mora, Marquez E.A.Fuentes:googlescopusDensity functional theory calculations of the gas-phase elimination kinetics of 2-(dimethylamino)ethyl chloride and ethyl chloride
ArticleAbstract: The kinetic and mechanism of the unimolecular gas-phase elimination of 2-(dimethylamino)ethyl chloriPalabras claves:2-(Dimethylamino)ethyl chloride, Gas-phase kinetics, Theoretical calculations, Unimolecular mechanismAutores:Chuchania G., Córdova-Sintjago T.C., Jose R. Mora, Maldonado A.Fuentes:googlescopusExperimental and theoretical studies of the homogeneous, unimolecular gas-phase elimination kinetics of trimethyl orthovalerate and trimethyl orthochloroacetate
ArticleAbstract: The rates of gas-phase elimination of trimethyl orthovalerate and trimethyl orthochloroacetate havePalabras claves:Autores:Chuchania G., Córdova-Sintjago T.C., Dominguez R.M., Jose R. Mora, Marquez E.A.Fuentes:googlescopusKinetic Determination of the Gas-Phase Decarbonylation of Butyraldehyde in the Presence of HCl Catalyst
ArticleAbstract: The gas-phase kinetics and mechanism of the homogeneous elimination of CO from butyraldehyde in thePalabras claves:Autores:Cartaya L., Chuchania G., Córdova-Sintjago T.C., Jose R. Mora, Julio L.L., Maldonado A., Monascal Y.Fuentes:googlescopusKinetics and mechanisms of the thermal decomposition of 2-methyl-1,3-dioxolane, 2,2-dimethyl-1,3-dioxolane, and cyclopentanone ethylene ketal in the gas phase. Combined experimental and DFT study
ArticleAbstract: The kinetics of the gas-phase thermal decomposition of 2-methyl-1,3- dioxolane, 2,2-dimethyl-1,3-dioPalabras claves:Autores:Chuchania G., Córdova-Sintjago T.C., Jose R. Mora, Lezama J., Maldonado A., Rosas F.Fuentes:googlescopusKinetics and mechanisms of the unimolecular elimination of 2,2-diethoxypropane and 1,1-diethoxycyclohexane in the gas phase: Experimental and theoretical study
ArticleAbstract: The gas-phase thermal elimination of 2,2-diethoxypropane was found to give ethanol, acetone, and ethPalabras claves:Autores:Chuchania G., Córdova-Sintjago T.C., Dominguez R.M., Jose R. Mora, Lezama J., Maldonado A., Rosas F.Fuentes:googlescopusQuantum chemical theory calculations on the mechanism of the homogeneous, unimolecular gas-phase elimination kinetics of selected diazirines
ArticleAbstract: Theoretical calculations on the gas-phase thermal decomposition of dimethyldiazirine, diethyldiaziriPalabras claves:Diethyldiazirine, Difluorodiazirine, Dimethyldiazirine, Gas-phase decomposition, mechanism, Theoretical calculationAutores:Avendaño M., Chuchania G., Córdova-Sintjago T.C., Jose R. MoraFuentes:googlescopusReaction mechanism of the gas-phase pyrolysis of N – Acetylthiourea and N, N’–diacetylthiourea: A theoretical study based in density functional theory
ArticleAbstract: In the present study, we propose a reaction mechanism for the decomposition of N -Acetylthiourea andPalabras claves:Independent Gradient Model, non-covalent interactions, Theoretical calculation, Wiberg bond indexAutores:Alvarado Y.J., Córdova-Sintjago T.C., González-Paz L.A., Joan Vera-Villalobos, Jose R. Mora, Loroño G. M.A., Luis Paz J., Marquez E.A., Mendoza I.Fuentes:scopusStudy of template interactions in MFI and MEL zeolites using quantum methods
ArticleAbstract: The interactions between zeolites and templates in MFI and MEL (MEL1 and MEL2) structures combined wPalabras claves:DFT-D, DFTB-LD, molecular dynamics, Template-zeolite interactions, Theoretical modelingAutores:Córdova-Sintjago T.C., Díaz R., Luis José Borrero González, Ruette F., Sánchez M.Fuentes:googlescopus