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A DFT study of hydrogen and methane activation by B(C<inf>6</inf>F<inf>5</inf>)<inf>3</inf>/P(t-Bu)<inf>3</inf> and Al(C<inf>6</inf>F<inf>5</inf>)<inf>3</inf>/P(t-Bu)<inf>3</inf> frustrated Lewis pairs
ArticleAbstract: This contribution presents a computational study aimed at understanding factors affecting barriers aPalabras claves:Frustrated Lewis pairs, Hydrogen activation, Many body decomposition analysis, Methane activation, Reaction forceAutores:Jose R. Mora, Luis Rincon, Marcos Becerra, Misael Real-Enriquez, Toro-Labbe A., Villegas-Escobar N.Fuentes:scopusA 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:googlescopusNa-B bond in NaBH3- : An induced spin-polarized bond
ArticleAbstract: The nature of the Na⋯B bond, in the recently synthesized NaBH (Formula presented.) adduct, is analyzPalabras claves:Autores:Fernando Javier Torres, Jose R. Mora, Luis Rincon, Vladimir RodríguezFuentes:scopusIntramolecular general base catalysis in the hydrolysis of a phosphate diester. calculational guidance to a choice of mechanism
ArticleAbstract: Notwithstanding its half-life of 70 years at 25 C, the spontaneous hydrolysis of the anion of di-2-pPalabras claves:Autores:Amer A., Jose R. Mora, Kirby A.J., Medeiros M., Nome F., Oliveira P., Williams N.Fuentes:googlescopusPhotophysical study and theoretical calculations of an ionic liquid crystal bearing oxadiazole
ArticleAbstract: We report a detailed photophysical study of 1-dodecyl-4-[5-(4- dodecyloxyphenyl)-1,3,4-oxadiazole-2-Palabras claves:Fluorescent probe, Liquid crystal, Oxadiazole, Theoretical calculationsAutores:Fiedler H.D., Gallardo H., Jose R. Mora, Nome F., Pedro J., Westphal E.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:googlescopus