Relativistic-DFT study of the electronic structure, bonding and energetic of the [ref8]- and [uf8]2- ions

Walter A. Rabanal-León, Ramiro Arratia-Pérez

Producción científica: Contribución a una revistaArtículorevisión exhaustiva

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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.

Idioma originalInglés
Páginas (desde-hasta)2020-2024
Número de páginas5
PublicaciónJournal of the Chilean Chemical Society
Volumen58
N.º4
DOI
EstadoPublicada - dic. 2013

Áreas temáticas de ASJC Scopus

  • Química General

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