Autor segons l'article: Melgar, Dolores; Bandeira, Nuno A. G.; Bo, Carles;
Departament: Química Física i Inorgànica
Autor/s de la URV: Bo Jané, Carles
Paraules clau: 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
Resum: 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.
Àrees temàtiques: 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
Accès a la llicència d'ús: https://creativecommons.org/licenses/by/3.0/es/
Adreça de correu electrònic de l'autor: carles.bo@urv.cat
Identificador de l'autor: 0000-0001-9581-2922
Data d'alta del registre: 2024-09-07
Versió de l'article dipositat: info:eu-repo/semantics/acceptedVersion
Enllaç font original: https://chemistry-europe.onlinelibrary.wiley.com/doi/full/10.1002/chem.201605981
URL Document de llicència: https://repositori.urv.cat/ca/proteccio-de-dades/
Referència a l'article segons font original: Chemistry-A European Journal. 23 (22): 5338-5344
Referència 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
DOI de l'article: 10.1002/chem.201605981
Entitat: Universitat Rovira i Virgili
Any de publicació de la revista: 2017
Tipus de publicació: Journal Publications
Repositori URV