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

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

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 decompositio...

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Autores principales: RABANAL-LEÓN,WALTER A, ARRATIA-PÉREZ,RAMIRO
Lenguaje:English
Publicado: Sociedad Chilena de Química 2013
Materias:
Hight
coordination
complexes
relativistic
effects
Acceso en línea:http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072013000400025
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spelling oai:scielo:S0717-970720130004000252014-09-02RELATIVISTIC-DFT STUDY OF THE ELECTRONIC STRUCTURE, BONDING AND ENERGETIC OF THE [ReF8]־ AND [UF8]2- IONSRABANAL-LEÓN,WALTER AARRATIA-PÉREZ,RAMIRO Hight coordination complexes relativistic effects 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.info:eu-repo/semantics/openAccessSociedad Chilena de QuímicaJournal of the Chilean Chemical Society v.58 n.4 20132013-12-01text/htmlhttp://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072013000400025en10.4067/S0717-97072013000400025
institution Scielo Chile
collection Scielo Chile
language English
topic Hight
coordination
complexes
relativistic
effects
spellingShingle Hight
coordination
complexes
relativistic
effects
RABANAL-LEÓN,WALTER A
ARRATIA-PÉREZ,RAMIRO
RELATIVISTIC-DFT STUDY OF THE ELECTRONIC STRUCTURE, BONDING AND ENERGETIC OF THE [ReF8]־ AND [UF8]2- IONS
description 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.
author RABANAL-LEÓN,WALTER A
ARRATIA-PÉREZ,RAMIRO
author_facet RABANAL-LEÓN,WALTER A
ARRATIA-PÉREZ,RAMIRO
author_sort RABANAL-LEÓN,WALTER A
title RELATIVISTIC-DFT STUDY OF THE ELECTRONIC STRUCTURE, BONDING AND ENERGETIC OF THE [ReF8]־ AND [UF8]2- IONS
title_short RELATIVISTIC-DFT STUDY OF THE ELECTRONIC STRUCTURE, BONDING AND ENERGETIC OF THE [ReF8]־ AND [UF8]2- IONS
title_full RELATIVISTIC-DFT STUDY OF THE ELECTRONIC STRUCTURE, BONDING AND ENERGETIC OF THE [ReF8]־ AND [UF8]2- IONS
title_fullStr RELATIVISTIC-DFT STUDY OF THE ELECTRONIC STRUCTURE, BONDING AND ENERGETIC OF THE [ReF8]־ AND [UF8]2- IONS
title_full_unstemmed RELATIVISTIC-DFT STUDY OF THE ELECTRONIC STRUCTURE, BONDING AND ENERGETIC OF THE [ReF8]־ AND [UF8]2- IONS
title_sort relativistic-dft study of the electronic structure, bonding and energetic of the [ref8]־ and [uf8]2- ions
publisher Sociedad Chilena de Química
publishDate 2013
url http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072013000400025
work_keys_str_mv AT rabanalleonwaltera relativisticdftstudyoftheelectronicstructurebondingandenergeticoftheref81470anduf82ions
AT arratiaperezramiro relativisticdftstudyoftheelectronicstructurebondingandenergeticoftheref81470anduf82ions
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