Articles producció científica> Química Física i Inorgànica

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

  • Datos identificativos

    Identificador: imarina:5131444
    Autores:
    Melgar, DoloresBandeira, Nuno A. G.Bo, Carles
    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.
  • Otros:

    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
    Enlace a la fuente original: https://chemistry-europe.onlinelibrary.wiley.com/doi/full/10.1002/chem.201605981
    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
    DOI del artículo: 10.1002/chem.201605981
    Entidad: Universitat Rovira i Virgili
    Año de publicación de la revista: 2017
    Tipo de publicación: Journal Publications
  • Palabras clave:

    Catalysis,Chemistry,Chemistry (Miscellaneous),Chemistry, Multidisciplinary,Organic Chemistry
    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
    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
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