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

Journal of The Chilean Chemical Society

ARRATIA-PÉREZ, RAMIRO¹  RABANAL-LEÓN, WALTER A¹ 

[1] Universidad Andrés Bello, Santiago, Chile

关键词: Hight;    coordination;    complexes;    relativistic;    effects.;   

DOI  :  10.4067/S0717-97072013000400025

学科分类：化学（综合）

来源: Sociedad Chilena de Quimica

【 摘 要 】

In this study we evaluated theimportance of the relativistic effects (scalar and spin-orbit) on the descriptionof the electronic structure, bonding and the energetic of the [ReF8]-and [UF8]2- ions. We described the bondinginteraction between ligands and metal center using the energy decompositionanalysis (EDA) proposed by Morokuma and Ziegler, in which it can be appreciateda 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 mappingof the electrostatic potential over the total electronic density evidence anincrease of the ionic character, as well as, the polarization of the electronicdensity as U > Re. The electron localization function (ELF) corroboratesthe bonding analysis because of the lack of di-synaptic basins on the metal-ligandbonding region.

【 授权许可】

Unknown