Journal
CHEMISTRY-A EUROPEAN JOURNAL
Volume 23, Issue 22, Pages 5338-5344Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/chem.201605981
Keywords
cage compounds; computational chemistry; density functional calculations; electronic structure; nanocapsules; polyoxometalates
Categories
Funding
- Spanish Ministerio de Economia y Competitividad (MINECO) [CTQ2014-52824-R]
- Severo Ochoa Excellence Accreditation [SEV-2013-0319]
- AGAUR of Generalitat de Catalunya [2014-SGR-409]
- CERCA Programme
- URV-ICIQ fellowship
- Fundacao para a Ciencia e Tecnologia [SFRH/BPD/110419/2015]
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A comprehensive study of the electronic structure of nanoscale molecular oxide capsules of the type [{M-VI(M-VI)(5)O-21}(12){M'V2O2(mu-X)(mu-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'=M', X=Y=O, [Mo132O372](12-) the chemical bonding of several ligands to the {(Mo2O2)-O-V(mu-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 W-132 with both bridging alternatives, is discussed and put into context.
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