RELATIVISTIC-DFT STUDY OF THE ELECTRONIC STRUCTURE, BONDING AND ENERGETIC OF THE [ReF8]־ AND [UF8]2- IONS
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Date
2013-12
Profesor/a Guía
Facultad/escuela
Idioma
en
Journal Title
Journal ISSN
Volume Title
Publisher
Sociedad Chilena de Química
Nombre de Curso
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Abstract
In 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.
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Indexación: Web of Science; Scielo.
Keywords
Hight, Coordination, Complexes, Relativistic, Effects
Citation
J. Chil. Chem. Soc. vol.58 no.4 Concepción Dec. 2013