Articles producció científica> Química Física i Inorgànica

Magneto-structural analysis of Iron(III) Keggin polyoxometalates

  • Datos identificativos

    Identificador: imarina:5131441
    Autores:
    Bandeira, Nuno A. G.Sadeghi, OmidWoods, Toby J.Zhang, Yuan-ZhuSchnack, JuergenDunbar, KimNyman, MayBo, Caries
    Resumen:
    A computational study and magnetic susceptibility measurements of three homonuclear Fe(III) Keggin structures are herein presented: the [FeO4@Fe12F24(μ−OCH3)12]5− anion (1), the [Bi6{FeO4@Fe12O12(OH)12}(μ-O2CCCl3)12]+ cation (2) and its polymorph [Bi6{FeO4@Fe12O12(OH)10(H2O)2}(μ-O2CCF3)10]3+ (3). These results are contrasted with the exchange interactions present in the previously characterized [Fe6(OH)3Ge2W18O68(OH)6]11− and [H12As4Fe8W30O120(H2O)2]4− anions. The computational analysis shows that the most significant antiferromagnetic spin coupling takes place at the junction between each of the {Fe3O6(OH)3}/{Fe3F6(OCH3)3} framework motifs, a possibility that had been previously discarded in the literature on the basis of the Fe−Fe distances. For all the examined iron(III) Keggin structures, it is found that the magnitude of the magnetic couplings within each structural subunit follows the same trend.
  • Otros:

    Autor según el artículo: Bandeira, Nuno A. G.; Sadeghi, Omid; Woods, Toby J.; Zhang, Yuan-Zhu; Schnack, Juergen; Dunbar, Kim; Nyman, May; Bo, Caries;
    Departamento: Química Física i Inorgànica
    Autor/es de la URV: Bo Jané, Carles
    Palabras clave: Transition-metal-complexes Symmetry Magnetocaloric properties Magnetic-properties Lanczos method Exchange coupling-constants Energy Density-functional theory Clusters Basis-sets
    Resumen: A computational study and magnetic susceptibility measurements of three homonuclear Fe(III) Keggin structures are herein presented: the [FeO4@Fe12F24(μ−OCH3)12]5− anion (1), the [Bi6{FeO4@Fe12O12(OH)12}(μ-O2CCCl3)12]+ cation (2) and its polymorph [Bi6{FeO4@Fe12O12(OH)10(H2O)2}(μ-O2CCF3)10]3+ (3). These results are contrasted with the exchange interactions present in the previously characterized [Fe6(OH)3Ge2W18O68(OH)6]11− and [H12As4Fe8W30O120(H2O)2]4− anions. The computational analysis shows that the most significant antiferromagnetic spin coupling takes place at the junction between each of the {Fe3O6(OH)3}/{Fe3F6(OCH3)3} framework motifs, a possibility that had been previously discarded in the literature on the basis of the Fe−Fe distances. For all the examined iron(III) Keggin structures, it is found that the magnitude of the magnetic couplings within each structural subunit follows the same trend.
    Áreas temáticas: Química Physics, atomic, molecular & chemical Physical and theoretical chemistry Odontología Medicine (miscellaneous) Medicina ii Medicina i Materiais Interdisciplinar Geociências General medicine Farmacia Ensino Engenharias iv Engenharias iii Engenharias ii Ciências biológicas ii Ciências biológicas i Ciências ambientais Ciências agrárias i Chemistry, physical 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://pubs.acs.org/doi/10.1021/acs.jpca.6b10763
    URL Documento de licencia: https://repositori.urv.cat/ca/proteccio-de-dades/
    Referencia al articulo segun fuente origial: Journal Of Physical Chemistry a. 121 (6): 1310-1318
    Referencia de l'ítem segons les normes APA: Bandeira, Nuno A. G.; Sadeghi, Omid; Woods, Toby J.; Zhang, Yuan-Zhu; Schnack, Juergen; Dunbar, Kim; Nyman, May; Bo, Caries; (2017). Magneto-structural analysis of Iron(III) Keggin polyoxometalates. Journal Of Physical Chemistry a, 121(6), 1310-1318. DOI: 10.1021/acs.jpca.6b10763
    DOI del artículo: 10.1021/acs.jpca.6b10763
    Entidad: Universitat Rovira i Virgili
    Año de publicación de la revista: 2017
    Tipo de publicación: Journal Publications
  • Palabras clave:

    Chemistry, Physical,Medicine (Miscellaneous),Physical and Theoretical Chemistry,Physics, Atomic, Molecular & Chemical
    Transition-metal-complexes
    Symmetry
    Magnetocaloric properties
    Magnetic-properties
    Lanczos method
    Exchange coupling-constants
    Energy
    Density-functional theory
    Clusters
    Basis-sets
    Química
    Physics, atomic, molecular & chemical
    Physical and theoretical chemistry
    Odontología
    Medicine (miscellaneous)
    Medicina ii
    Medicina i
    Materiais
    Interdisciplinar
    Geociências
    General medicine
    Farmacia
    Ensino
    Engenharias iv
    Engenharias iii
    Engenharias ii
    Ciências biológicas ii
    Ciências biológicas i
    Ciências ambientais
    Ciências agrárias i
    Chemistry, physical
    Biotecnología
    Biodiversidade
    Astronomia / física
  • Documentos:

  • Cerca a google

    Search to google scholar