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Journal of Physical Organic Chemistry(12)
International Journal of Quantum Chemistry(3)
Computational and Theoretical Chemistry(1)
Journal of Analytical and Applied Pyrolysis(1)
Journal of Computational Methods in Sciences and Engineering(1)
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Química física(18)
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Combined experimental and theoretical studies of the elimination kinetic of 2-methoxytetrahydropyran in the gas phase
ArticleAbstract: The products formed in 2-methoxytetrahydropyran elimination reaction in the gas phase are 3, 4-dihydPalabras claves:2-methoxytetrahydropyran, DFT calculations, Gas-phase elimination, kineticsAutores:Chuchania G., Córdova-Sintjago T.C., Dominguez R.M., Jose R. Mora, Marquez E.A., Rosas F.Fuentes:googlescopusA 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 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:googlescopusAb initio and DFT calculations of benzaldoxime elimination kinetics in the gas phase
Conference ObjectAbstract: The mechanism for the gas-phase molecular elimination kinetics of benzaldoxime was examined at MP2/6Palabras claves:Ab initio, Bezaldoxime, DFT calculations, Gas phase elimination, kineticsAutores:Chuchania G., Córdova-Sintjago T.C., Jose R. MoraFuentes:googlescopusAb initio and DFT calculations on the gas phase elimination kinetics of 2, 2-diethoxy-ethylamine and 2, 2-diethoxy-N, N-diethyl-ethylamine
ArticleAbstract: The mechanisms for the gas phase molecular elimination kinetics of 2, 2-diethoxy-ethylamine and 2, 2Palabras claves:2, 2-diethoxy-ethylamine, 2, 2-diethoxy-N, N-diethyl-ethylamine, Ab initio and DFT calculations, Gas phase elimination, kinetics, Parallel reactionsAutores:Chuchania G., Cordovab T., Jose R. Mora, Tostaa M.Fuentes:scopusAb 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:googlescopusGas‐phase elimination kinetics of selected aliphatic α,β‐unsaturated aldehydes catalyzed by hydrogen chloride
ArticleAbstract: The gas‐phase elimination of 2‐methyl‐2‐propenal catalyzed by HCl yields propene and CO gas, while EPalabras claves:2‐methyl‐2‐propenal, E‐2‐pentenal, gas‐phase elimination, kinetics, mechanismAutores:Chuchania G., Jose R. Mora, Julio L.L., Maldonado A.Fuentes:googlescopusExperimental and DFT studies for the kinetics and mechanism of the pyrolysis of 2-(4-substituted-phenoxy)tetrahydro-2H-pyranes in the gas-phase
ArticleAbstract: The gas-phase pyrolysis kinetics of tetrahydropyranyl phenoxy ethers: 2-(4-cyanophenoxy)tetrahydro-2Palabras claves:DFT study, Gas phase, kinetics, Mechanistic study, Tetrahydropyranyl ethersAutores:Alvarez-Aular A., Cartaya L., Chuchania G., David Santiago Coll, Maldonado A., Monascal Y.Fuentes:scopusExperimental and theoretical study of the mechanism for the kinetic of elimination of methyl carbazate in the gas phase
ArticleAbstract: The elimination kinetic of methyl carbazate in the gas phase was determined in a static system overPalabras claves:DFT and ab initio calculations, kinetics, Methyl carbazate, Pyrolysls, Unimolecular eliminationAutores:Chuchania G., Córdova-Sintjago T.C., Herize A., Jose R. Mora, Lezama J., Marquez E.A.Fuentes:googlescopusJoint theoretical and experimental study of the gas-phase elimination kinetics of tert-butyl ester of carbamic, N,N-dimethylcarbamic, N-hydroxycarbamic acids and 1-(tert-butoxycarbonyl)-imidazole
ArticleAbstract: The gas-phase elimination kinetics of the title compounds were carried out in a static reaction systPalabras claves:B3LYP/6-31G(d), B3LYP/6-31G(d,p) calculations, Gas-phase elimination, kinetics, mechanism, MP2/6-31G, Tert-butyl carbamatesAutores:Barroso J., Chuchania G., Córdova-Sintjago T.C., Dominguez R.M., Herize A., Jose R. Mora, Tosta M.Fuentes:scopus