Autor según el artículo: Melgar, Dolores; Bandeira, Nuno A. G.; Bo, Carles;
Departamento: Química Física i Inorgànica
Autor/es de la URV: Bo Jané, Carles
Palabras clave: 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
Resumen: 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.
Áreas temáticas: 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
Acceso a la licencia de uso: https://creativecommons.org/licenses/by/3.0/es/
Direcció de correo del autor: carles.bo@urv.cat
Identificador del autor: 0000-0001-9581-2922
Fecha de alta del registro: 2024-09-07
Versión del articulo depositado: info:eu-repo/semantics/acceptedVersion
URL Documento de licencia: https://repositori.urv.cat/ca/proteccio-de-dades/
Referencia al articulo segun fuente origial: Chemistry-A European Journal. 23 (22): 5338-5344
Referencia de l'ítem segons les normes 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
Entidad: Universitat Rovira i Virgili
Año de publicación de la revista: 2017
Tipo de publicación: Journal Publications
Repositori URV