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Cation-cation interactions in [(UO2)2(OH)n](4-n) complexes.
Inorg Chem ; 52(19): 11269-79, 2013 Oct 07.
Artigo em Inglês | MEDLINE | ID: mdl-24024761
ABSTRACT
The structures and bonding of gas-phase [(UO2)2(OH)n](4-n) (n = 2-6) complexes have been studied using density functional theory (DFT), MP2, and CCSD(T) methods with particular emphasis on ground state structures featuring cation-cation interactions (CCIs) between the uranyl groups. An interesting trend is observed in the stabilities of members of this series of complexes. The structures of [(UO2)2(OH)2](2+), [(UO2)2(OH)4], and [(UO2)2(OH)6](2-) featuring CCIs are found at higher energies (by 3-27 kcal/mol) in comparison to their conventional µ2-dihydroxo structures. In contrast, the CCI structures of [(UO2)2(OH)3](+) and [(UO2)2(OH)5](-) are respectively degenerate with and lower in energy than the structures with the µ2-dihydroxo format. The origin of this trend lies in the symmetry-based need to balance the coordination numbers and effective atomic charges of each uranium center. The calculated IR vibrational frequencies provide signature probes that can be used in differentiating the low-energy structures and in experimentally confirming the existence of the structures featuring CCIs.

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Texto completo: Disponível Coleções: Bases de dados internacionais Base de dados: MEDLINE Idioma: Inglês Revista: Inorg Chem Ano de publicação: 2013 Tipo de documento: Artigo País de afiliação: Estados Unidos