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DFT 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:googlescopusDFT 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: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:googlescopusHomogeneous catalysis on the gas-phase dehydration reaction of tertiary alcohols by hydrogen bromide. Density functional theory calculation
Conference ObjectAbstract: The gas-phase thermal dehydration mechanism of tert-butanol, 2-methyl-2-butanol, 2-methyl-2-pentanolPalabras claves:2-methyl-2-butanol, 2-methyl-2-pentanol and 2,3-dimethyl-2-butanol, DFT calculations, Gas-phase thermal decomposition, HBr catalysis, tert-butanolAutores:Brusco Y., Chuchania G., Córdova-Sintjago T.C., Jose R. Mora, Maldonado A., Rosas F.Fuentes:googlescopusQuantum chemical calculations of the homogeneous, unimolecular, gas-phase elimination kinetics of primary alkyl acetates and (dimethylamino)alkyl acetates: Neighboring group participation in 4-(dimethylamino)-1-butyl acetate
ArticleAbstract: The kinetics and mechanisms of the gas-phase elimination reaction of several alkyl and (dimethylaminPalabras claves:(Dimethylamino)alkyl acetates, Alkyl acetates, Gas-phase kinetics, mechanism, MP2 and DFT calculationsAutores:Chuchania G., Córdova-Sintjago T.C., Jose R. Mora, Tosta M.Fuentes:googlescopusSulfonylation of Five-Membered Aromatic Heterocycles Compounds through Nucleophilic Aromatic Substitution: Concerted or Stepwise Mechanism?
ArticleAbstract: Heterocyclic sulfones are relevant in medicinal chemistry, drug design and organic synthesis, and thPalabras claves:Density functional calculations, five-membered heterocycles, Meisenheimer complex, nucleophilic aromatic substitution, reaction mechanismsAutores:Córdova-Sintjago T.C., Jose R. Mora, Sebastián Adolfo CuestaFuentes: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 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 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