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Acta Crystallographica Section E: Structure Reports Online(5)
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Comparative study of the nucleophilic attack step in the proteases catalytic activity: A theoretical study
ArticleAbstract: The nucleophilic attack step of the hydrolysis reaction mechanism of the glycine-glycine peptide bonPalabras claves:enzymatic catalysis, mechanism, Metalloproteases, Proteolysis, Transition stateAutores:César H. Zambrano, Fernando Javier Torres, Jose R. Mora, Luis Rincon, Sebastian CuestaFuentes:googlescopus2,2′,3,3′-Tetramethyl-6,6′-biquinoxaline
ArticleAbstract: The molecule of the title compound, C 20H 18N 4, has twofold rotational symmetry. Each aromatic ringPalabras claves:Autores:César H. Zambrano, Dueno E.E., Gibson R.J.P., Kass J.P., Pike R., Salvatore R.N.Fuentes:scopus2,8,14,20-Tetraphenylpyrogallol[4]arene dimethylformamide octasolvate
ArticleAbstract: The title compound, C52H40O12· 8C3H7NO, contains substituted pyrogallolarene molecules accompanied bPalabras claves:Autores:César H. Zambrano, Dueno E.E., Hunter A.D., Kass J.P., Zeller M.Fuentes:scopus2,8,14,20-para-Methoxy-tetra-phenyl-pyrogallol[4]arene dimethyl-formamide hexa-solvate
ArticleAbstract: The title compound, C56H48O16·6C3H7NO, adopts a macrocyclic chair conformation in the solid state. TPalabras claves:Autores:César H. Zambrano, Dueno E.E., Salvatore R.N., Thomas R., Zeller M.Fuentes:scopus7,8-Dichloro-1,2,3,4-tetra-hydro-phenazine
ArticleAbstract: In the structure of the title compound, C12H10Cl2N2, the cyclo-hexene ring adopts a half-chair confoPalabras claves:Autores:Barger B., César H. Zambrano, Dueno E.E., Gibson R.J.P., Pike R.Fuentes:scopus7,8-Dichloro-2,3-diphenylquinoxaline
ArticleAbstract: The title compound, C20H12Cl2N 2, was synthesized from the reaction of equimolar amounts of 4,5-dichPalabras claves:Autores:César H. Zambrano, Dueno E.E., Fronczek F.R., Gibson R.J.P., Kass J.P.Fuentes:scopusA Theoretical Study of the C–X Bond Cleavage Mediated by Cob(II)Aloxime
ArticleAbstract: The C–X bond cleavage in different methyl halides (CH3X; X = Cl, Br, I) mediated by 5,6-dimethylbenzPalabras claves:Atoms in molecules, carbon–halogen cleavage, cobaloxime, Reaction force, source functionAutores:Alí-Torres J., César H. Zambrano, Fernando Javier Torres, Luis E. Seijas, Luis Rincon, Vladimir RodríguezFuentes:googlescopusA review on the information content of the pair density as a tool for the description of the electronic properties in molecular systems
ReviewAbstract: Recent advances on the use of the information content of the pair density to understand bonding andPalabras claves:electron localization, Kullback-Leibler divergence, pair density, Reaction forceAutores:César H. Zambrano, Fernando Javier Torres, Jose R. Mora, Luis Rincon, Miguel Angel MéndezFuentes:scopusA theoretical study of the conformational preference of alkyl-and aryl-substituted pyrogallol[4]arenes and evidence of the accumulation of negative electrostatic potential within the cavity of their rccc conformers
ArticleAbstract: We report a theoretical study of the structural and electronic properties of the rccc and rctt confoPalabras claves:conformational preference, DFT, Electrostatic potential, Macromolecules, PyrogallolAutores:César H. Zambrano, Dueno E.E., Fernando Javier Torres, Miguel Angel Méndez, Robert A. Cazar, Sebastián ManzanoFuentes:scopusA 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:googlescopus