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

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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 (∆E Orb). 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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          Most cited references 34

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                Author and article information

                Contributors
                Role: ND
                Role: ND
                Journal
                jcchems
                Journal of the Chilean Chemical Society
                J. Chil. Chem. Soc.
                Sociedad Chilena de Química (Concepción )
                0717-9707
                December 2013
                : 58
                : 4
                : 2020-2024
                Affiliations
                [1 ] Universidad Andrés Bello Chile
                Article
                S0717-97072013000400025
                10.4067/S0717-97072013000400025
                Product
                Product Information: website
                Categories
                CHEMISTRY, MULTIDISCIPLINARY

                General chemistry

                effects, relativistic, complexes, coordination, Hight

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