dc.creatorZalazar, Maria Fernanda
dc.creatorPeruchena, Nelida Maria
dc.date.accessioned2018-08-06T20:22:39Z
dc.date.accessioned2018-11-06T11:27:31Z
dc.date.available2018-08-06T20:22:39Z
dc.date.available2018-11-06T11:27:31Z
dc.date.created2018-08-06T20:22:39Z
dc.date.issued2007-08
dc.identifierZalazar, Maria Fernanda; Peruchena, Nelida Maria; Topological analysis of the electronic charge density in the ethene protonation reaction catalyzed by acidic zeolite; American Chemical Society; Journal of Physical Chemistry A; 111; 32; 8-2007; 7848-7859
dc.identifier1089-5639
dc.identifierhttp://hdl.handle.net/11336/54336
dc.identifier1520-5215
dc.identifierCONICET Digital
dc.identifierCONICET
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/1852283
dc.description.abstractIn the present work, the distribution of the electronic charge density in the ethene protonation reaction by a zeolite acid site is studied within the framework of the density functional theory and the atoms in molecules (AIM) theory. The key electronic effects such as topological distribution of the charge density involved in the reaction are presented and discussed. The results are obtained at B3LYP/6-31G** level theory. Attention is focused on topological parameters such as electron density, its Laplacian, kinetic energy density, potential energy density, and electronic energy density at the bond critical points (BCP) in all bonds involved in the interaction zone, in the reactants, π-complex, transition state, and alkoxy product. In addition, the topological atomic properties are determined on the selected atoms in the course of the reaction (average electron population, N(Ω), atomic net charge, q(Ω), atomic energy, E(Ω), atomic volume, v(Ω), and first moment of the atomic charge distribution, M(Ω)) and their changes are analyzed exhaustively. The topological study clearly shows that the ethene interaction with the acid site of the zeolite cluster, T5-OH, in the ethene adsorbed, is dominated by a strong O-H⋯π interaction with some degree of covalence. AIM analysis based on DFT calculation for the transition state (TS) shows that the hydrogen atom from the acid site in the zeolitic fragment is connected to the carbon atom by a covalent bond with some contribution of electrostatic interaction and to the oxygen atom by closed shell interaction with some contribution of covalent character. The C-O bond formed in the alkoxy product can be defined as a weaker shared interaction. Our results show that in the transition state, the dominant interactions are partially electrostatic and partially covalent in nature, in which the covalent contribution increases as the concentration and accumulation of the charge density along the bond path between the nuclei linked increases.
dc.languageeng
dc.publisherAmerican Chemical Society
dc.relationinfo:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/abs/10.1021/jp071659v
dc.relationinfo:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1021/jp071659v
dc.rightshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.rightsinfo:eu-repo/semantics/restrictedAccess
dc.subjectTOPOLOGICAL PROPERTIES
dc.subjectCHARGE DENSITY
dc.subjectLAPLACIAN
dc.subjectETHENE PROTONATION
dc.titleTopological analysis of the electronic charge density in the ethene protonation reaction catalyzed by acidic zeolite
dc.typeArtículos de revistas
dc.typeArtículos de revistas
dc.typeArtículos de revistas


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