BIBLIOS

Tipo
Artigos em Revista

Tipo de Documento
Artigo Completo

Título
Electronic Structure Studies on the Whole Keplerate Family: Predicting New Members

Participantes na publicação
Dolores Melgar (Author)
Nuno A. G. Bandeira (Author)
Dep. Química e Bioquímica
CQB
BioISI
Carles Bo (Author)

Resumo
A comprehensive study of the electronic structure of nanoscale molecular oxide capsules of the type [{M(VI)M(VI)5O21}12{M′V2O2(μ-X)(μ-Y)(Ln−)}30](12+n)− is presented, where M,M′=Mo,W, and the bridging ligands X,Y=O,S, carried out by means of density functional theory. Discussion of the electronic structure of these derivatives is focused on the thermodynamic stability of each of the structures, the one having the highest HOMO-LUMO gap being M=W, M′=Mo, X=Y=S. For the most well-known structure M=M′=Mo, X=Y=O, [Mo132O372]12−, the chemical bonding of several ligands to the {Mo(V)2O2(μ-O)2} linker moiety produces negligible effects on its stability, which is evidence of a strong ionic component in these bonds. The existence of a hitherto unknown species, namely W132 with both bridging alternatives, is discussed and put into context.


Suporte
Chemistry - A European Journal

Identificadores da Publicação
ISSN - 0947-6539

Editora
Wiley



Identificadores do Documento
DOI - https://doi.org/10.1002/chem.201605981
URL - http://dx.doi.org/10.1002/chem.201605981

Identificadores de Qualidade
Web Of Science Q2 (2020) - 5.236 - CHEMISTRY, MULTIDISCIPLINARY - SCIE
SCIMAGO Q1 (2020) - 1.687 - Chemistry (miscellaneous)