期刊
CHEMISTRY-A EUROPEAN JOURNAL
卷 23, 期 22, 页码 5338-5344出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/chem.201605981
关键词
cage compounds; computational chemistry; density functional calculations; electronic structure; nanocapsules; polyoxometalates
资金
- 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]
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.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据