BIBLIOS

Document type
Journal articles

Document subtype
Full paper

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

Participants in the publication
Dolores Melgar (Author)
Nuno A. G. Bandeira (Author)
Dep. Química e Bioquímica
CQB
BioISI
Carles Bo (Author)

Summary
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.


Where published
Chemistry - A European Journal

Publication Identifiers
ISSN - 0947-6539

Publisher
Wiley



Document Identifiers
DOI - https://doi.org/10.1002/chem.201605981
URL - http://dx.doi.org/10.1002/chem.201605981

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