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A 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:scopusDehydrochlorination of PCDDs on SWCN-Supported Ni<inf>10</inf> and Ni<inf>13</inf> Clusters, a DFT Study
ArticleAbstract: Polychlorinated dibenzo-p-dioxins (PCDDs) are known to be a group of compounds of high toxicity forPalabras claves:clusters, dehydrochlorination, DFT, dibenzo-p-dioxins, nanotubes, nickelAutores:Arianna Jimbo, César H. Zambrano, Martha Porras, Silvia González PérezFuentes:scopusTheoretical evaluation of metal-functionalized rccc R-pyrogallol[4]arenes as media for molecular hydrogen storage
ArticleAbstract: In the present study, a theoretical investigation of the potential of various metal-functionalized RPalabras claves:Adsorption, DFT, Dispersive forces, H storage 2, Macrocycles, PyrogallolAutores:Andrés S. Urbina, César H. Zambrano, Fernando Javier Torres, Luis Rincon, Miguel Angel Méndez, Soetens J.C., Víctor PosliguaFuentes:scopusTheoretical investigation of the mechanism for the reductive dehalogenation of methyl halides mediated by the Co<sup>I</sup>-based compounds cobalamin and cobaloxime
ArticleAbstract: Theoretical calculations focusing on the cleavage of the C–X bond in methyl halides (CH3X; X = Cl, BPalabras claves:Cobalt complexes, DFT, Organohalides, Reductive dehalogenationAutores:César H. Zambrano, Fernando Javier Torres, Jose R. Mora, Julio E. Terán, Luis RinconFuentes:scopus