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

Walter A. Rabanal-León, Ramiro Arratia-Pérez

Research output: Contribution to journalArticlepeer-review

1 Citation (Scopus)

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 (?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.

Original languageEnglish
Pages (from-to)2020-2024
Number of pages5
JournalJournal of the Chilean Chemical Society
Volume58
Issue number4
DOIs
Publication statusPublished - Dec 2013

Keywords

  • Complexes
  • Coordination
  • Effects.
  • Hight
  • Relativistic

ASJC Scopus subject areas

  • General Chemistry

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