RELATIVISTIC-DFT STUDY OF THE ELECTRONIC STRUCTURE, BONDING AND ENERGETIC OF THE [ReF8]־ AND [UF8]2- IONS

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dc.contributor.authorRABANAL-LEÓN, WALTER A.
dc.contributor.authorARRATIA-PÉREZ, RAMIRO
dc.date.accessioned2016-07-07T13:45:24Z
dc.date.available2016-07-07T13:45:24Z
dc.date.issued2013-12
dc.descriptionIndexación: Web of Science; Scielo.es
dc.description.abstractIn this study we evaluated the importance of the relativistic effects (scalar and spin-orbit) on the description of the electronic structure, bonding and the energetic of the [ReF8]- and [UF8]2- ions. We described the bonding interaction between ligands and metal center using the energy decomposition analysis (EDA) proposed by Morokuma and Ziegler, in which it can be appreciated a strong ionic behavior for both ions since the electrostatic interaction energy (∆Ezlestat) is greater than the orbitalic interaction energy (∆EOrb). Furthermore, a qualitative analysis using the mapping of the electrostatic potential over the total electronic density evidence an increase of the ionic character, as well as, the polarization of the electronic density as U > Re. The electron localization function (ELF) corroborates the bonding analysis because of the lack of di-synaptic basins on the metal-ligand bonding region.es
dc.description.urihttp://ref.scielo.org/jcbd4c
dc.identifier.citationJ. Chil. Chem. Soc. vol.58 no.4 Concepción Dec. 2013es
dc.identifier.issn0717-9707
dc.identifier.otherhttp://dx.doi.org/10.4067/S0717-97072013000400025
dc.identifier.urihttp://repositorio.unab.cl/xmlui/handle/ria/972
dc.language.isoenes
dc.publisherSociedad Chilena de Químicaes
dc.subjectHightes
dc.subjectCoordinationes
dc.subjectComplexeses
dc.subjectRelativistices
dc.subjectEffectses
dc.titleRELATIVISTIC-DFT STUDY OF THE ELECTRONIC STRUCTURE, BONDING AND ENERGETIC OF THE [ReF8]־ AND [UF8]2- IONSes
dc.typeArtículoes
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