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A computational study of the reaction mechanism involved in the fast cleavage of an unconstrained amide bond assisted by an amine intramolecular nucleophilic attack
ArticleAbstract: In the present work, the fast amide bond cleavage of [3-((1R,5S,7s)-3-azabicyclo[3.3.1]nonane-7-carbPalabras claves:amide bond cleavage, Density functional calculations, intramolecular catalysis, reaction mechanism, unconstrained amidesAutores:Fernando Javier Torres, Jose R. Mora, Luis Rincon, Sebastian Cuesta, Vladimir RodríguezFuentes:googlescopusA kinetic model for the equilibrium dynamics of absorption and scattering processes in four-wave mixing spectroscopy
ArticleAbstract: We construct a kinetic model, analogous to a simple chemical reaction, to describe the spatial propaPalabras claves:Autores:Alvarado Y.J., Fernando Javier Torres, González-Paz L.A., José Luis Paz, Jose R. Mora, Loroño M.A., Marquez E.A., Mujica V.Fuentes:scopusA topological study of the haxacoordinated carbon in the pentagonal-pyramidal benzene and hexamethylbenzene dications
ArticleAbstract: The nature of the hexacoordinated carbon in the pentagonal-pyramidal benzene and hexamethylbenzene dPalabras claves:Atoms in molecule, Carbon hypercoordination, Electron localization function, Topological analysisAutores:Almeida R., César H. Zambrano, Fernando Javier Torres, José Luis Burgos, Jose R. Mora, Luis E. Seijas, Luis Rincon, Paúl Pozo-GuerrónFuentes:googlescopusA valence bond perspective of the reaction force formalism
ArticleAbstract: The reaction force formalism represents a convenient approach to analyze the course of a reaction stPalabras claves:Reaction force, S 2 mechanism N, Valence bond correlation diagrams, Valence bond resonance energyAutores:César H. Zambrano, Fernando Javier Torres, Jose R. Mora, Luis Rincon, Vladimir RodríguezFuentes:googlescopusAn approach to measure the impact of scientific regional journals: The latindex case
ArticleAbstract: This work propose a way to measure the impact of Latin American journals by merging information fromPalabras claves:Google Scholar Metrics, Impact journal ranking, Impact of scientific journals, Journal citation reportsAutores:Geovanny Javier Páez, José Luis Paz, Jose R. Mora, Luis A. Celi, Oscar E. Camacho, Samaria MuñozFuentes: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:googlescopusQuantitative structure–property relationship analysis of the spectrochemical series by employing electronic descriptors from DFT calculations
ArticleAbstract: Correlations among Shimura’s parameter (dCo) from spectrochemical series for 34 ligands and electronPalabras claves:ligand field splitting, metal complexes, QSPR, quantum molecular descriptors, Spectroscopic seriesAutores:Jose R. Mora, MacHado R.A., Oliveros R D.A.Fuentes:googlescopusMajor mechanistic differences between the reactions of hydroxylamine with phosphate di- and tri-esters
ArticleAbstract: Hydroxylamine reacts as an oxygen nucleophile, most likely via its ammonia oxide tautomer, towards bPalabras claves:Autores:Jose R. Mora, Kirby A.J., Medeiros M., Moreira R., Nome F., Wanderlind E.H.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:scopusNew light on phosphate transfer from triesters
ReviewAbstract: The reactivity of triesters is discussed in the general context of phosphate transfer, as usually stPalabras claves:density functional theory, Hydrolysis, LFER, Phosphate transferAutores:Jose R. Mora, Kirby A.J., Nome F.Fuentes:googlescopus