Relativistic-DFT study of the electronic structure, bonding and energetic of the [ref8]- and [uf8]2- ions
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Fecha
2013-12
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Profesor/a Guía
Facultad/escuela
Idioma
en
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Editor
Chilean Chemical Society.
Nombre de Curso
Licencia CC
Attribution-NonCommercial 4.0 International (CC BY-NC 4.0)
Licencia CC
Resumen
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 (?EElestat) 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.
Notas
Indexación: Scopus.
Palabras clave
Sublattices, Complex, Fluorides
Citación
Journal of the Chilean Chemical Society, Volume 58, Issue 4, Pages 2020 - 2024, December 2013
DOI
10.4067/S0717-97072013000400025