Author, as appears in the article.: Melgar, Dolores; Bandeira, Nuno A. G.; Bo, Carles;
Department: Química Física i Inorgànica
URV's Author/s: Bo Jané, Carles
Keywords: Sulfide ligands Spherical cluster Porous capsules Polyoxometalates Pentagonal units Nanocapsules Metal centers Hydrogen-peroxide Green oxidation Encapsulated water Electronic structure Dynamic library Dft calculations Density functional calculations Computational chemistry Cage compounds Building-blocks nanocapsules electronic structure density functional calculations computational chemistry cage compounds
Abstract: A comprehensive study of the electronic structure of nanoscale molecular oxide capsules of the type [{MVI(MVI)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 {MoV2O2(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.
Thematic Areas: Química Organic chemistry Medicina i Materiais Interdisciplinar General medicine General chemistry Farmacia Engenharias iii Engenharias ii Ciências biológicas iii Ciências biológicas ii Ciências biológicas i Ciências agrárias i Chemistry, multidisciplinary Chemistry (miscellaneous) Chemistry (all) Chemistry Catalysis Biotecnología Biodiversidade Astronomia / física
licence for use: https://creativecommons.org/licenses/by/3.0/es/
Author's mail: carles.bo@urv.cat
Author identifier: 0000-0001-9581-2922
Record's date: 2024-09-07
Papper version: info:eu-repo/semantics/acceptedVersion
Licence document URL: https://repositori.urv.cat/ca/proteccio-de-dades/
Papper original source: Chemistry-A European Journal. 23 (22): 5338-5344
APA: Melgar, Dolores; Bandeira, Nuno A. G.; Bo, Carles; (2017). Electronic Structure Studies on the Whole Keplerate Family: Predicting New Members. Chemistry-A European Journal, 23(22), 5338-5344. DOI: 10.1002/chem.201605981
Entity: Universitat Rovira i Virgili
Journal publication year: 2017
Publication Type: Journal Publications
Repositori URV