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Computational and Theoretical Chemistry(3)
International Journal of Chemical Kinetics(2)
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DFT studies of homogeneous catalysis in the gas phase: Dehydration kinetics of several tertiary alcohols with hydrogen chloride
Conference ObjectAbstract: The mechanisms for the acid-catalyzed gas-phase dehydration of the tertiary alcohols 2-methyl-2-propPalabras claves:DFT calculations, Gas-phase kinetics, mechanism, tertiary alcoholsAutores:Chuchania G., Córdova-Sintjago T.C., Jose R. Mora, Loroño M.A., Marquez D., Marquez E.A.Fuentes:googlescopusAb initio calculations of the gas-phase elimination kinetics of ethyl oxamate, ethyl oxanilate, and ethyl N,N-dimethyl oxamate
Conference ObjectAbstract: Theoretical studies of the gas-phase elimination kinetics of title compounds were performed by usingPalabras claves:"ab initio" calculations, Ethyl N,N-dimethyl oxamate, Ethyl oxamate, Ethyl oxanilate, kinetics, pyrolysis, reaction mechanism, Transition-state structure, Unimolecular eliminationAutores:Chuchania G., Córdova-Sintjago T.C., Jose R. Mora, Loroño M.A.Fuentes:googlescopusNonlinear optical responses of molecular systems with vibronic coupling in fluctuating environments
ArticleAbstract: The topological profiles of the nonlinear optical properties of a two-level molecular system involviPalabras claves:four-wave mixing, Nonlinear optical properties, stochastic, vibronicAutores:Alvarado Y.J., González-Paz L.A., Joan R. Vera V., Joan Vera-Villalobos, José Luis Paz, Jose R. Mora, Loroño M.A., Marquez E.A.Fuentes:googlescopusSolvent randomness and intramolecular considerations of optical responses in four-wave mixing
ArticleAbstract: We determined the optical profiles of a molecular system coupled with a thermal bath in presence ofPalabras claves:Cumulant expansions, intramolecular, optical responses, vibronicAutores:Alvarado Y.J., González-Paz L.A., Joan R. Vera V., Joan Vera-Villalobos, José Luis Paz, Jose R. Mora, Loroño M.A., Marquez E.A., Patricio Javier Espinoza-MonteroFuentes:googlescopusTheoretical calculations on the gas-phase thermal decomposition kinetics of selected thiomethyl chloroalkanes: A new insight of the mechanism
ArticleAbstract: Theoretical calculations of the gas-phase thermal decomposition kinetics of 2-thiomethyl-1-chloroethPalabras claves:2-Thiomethyl-1-chloroethane, 4-Thiomethyl-1-chlorobutane, kinetics, Theoretical calculations, Thermal decompositionAutores:Chuchania G., Córdova-Sintjago T.C., Jose R. Mora, Lezama J., Loroño M.A., Luiggi M., Marquez E.A.Fuentes:googlescopusTheoretical calculations on the mechanisms of the gas-phase elimination kinetics of 2-chloro-1-phenylethane, 3-chloro-1-phenylpropane, 4-chloro-1-phenylbutane, 5-chloro-1-phenylpentane, and their corresponding chloroalkanes: The effect of the phenyl ring
ArticleAbstract: The kinetics and mechanisms of the dehydrochlorination of 2-chloro-1- phenylethane, 3-chloro-1-phenyPalabras claves:Autores:Chuchania G., Córdova-Sintjago T.C., Jose R. Mora, Loroño M.A., Maldonado A., Subero S.Fuentes:scopusTheoretical studies of the gas-phase pyrolysis kinetics of ω-bromonitriles, ZCH<inf>2</inf>CH<inf>2</inf>Br [Z = NC, NCCH <inf>2</inf>, NCCH<inf>2</inf>CH<inf>2</inf>]
ArticleAbstract: The gas-phase elimination of several ω-bromonitriles (ZCH 2CH2Br, Z = NC, NCCH2, NCCH2CH 2) has beenPalabras claves:Autores:Chuchania G., Córdova-Sintjago T.C., Dominguez R.M., Jose R. Mora, Loroño M.A., Rojas J.R.Fuentes:scopusTheoretical study of methoxy group influence in the gas-phase elimination kinetics of methoxyalkyl chlorides
ArticleAbstract: The unimolecular gas-phase elimination kinetics of 2-methoxy-1- chloroethane, 3-methoxy-1-chloropropPalabras claves:2-methoxy-1-chloroethane 3-methoxy-1-chloropropane, 4-methoxyl-1- chloroburane, DFT calculations, Gas-phase elimination, kineticsAutores:Brea O., Chuchania G., Córdova-Sintjago T.C., Jose R. Mora, Loroño M.A., Marquez E.A.Fuentes:googlescopusTheoretical study on the flash vacuum gas-phase pyrolysis reaction mechanism of 2-(2-benzylidenehydrazinyl)pyridine and analogous
ArticleAbstract: In the present study, the most favourable reaction mechanism in the flash vacuum pyrolysis of 2-[(2EPalabras claves:B3LYP-D3, Hammet σ p, Hydrazines, IBSI, pyrolysis, reaction mechanismAutores:José Luis Paz, Jose R. Mora, Loroño M.A., Marquez E.A., Sebastian CuestaFuentes:scopusTheoretical study on thermal decomposition kinetics of allyl formates in the gas phase
ArticleAbstract: The study of the kinetics and mechanisms of the gas-phase thermal decarboxylation of allyl formate aPalabras claves:Allyl formates, DFT calculations, mechanism, Thermal decompositionAutores:Chuchania G., Córdova-Sintjago T.C., Jose R. Mora, Loroño M.A., Maldonado A., Perez C.Fuentes:googlescopus