Author, as appears in the article.: Bandeira, Nuno A. G.; Sadeghi, Omid; Woods, Toby J.; Zhang, Yuan-Zhu; Schnack, Juergen; Dunbar, Kim; Nyman, May; Bo, Caries;
Department: Química Física i Inorgànica
URV's Author/s: Bo Jané, Carles
Keywords: Transition-metal-complexes Symmetry Magnetocaloric properties Magnetic-properties Lanczos method Exchange coupling-constants Energy Density-functional theory Clusters Basis-sets
Abstract: 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.
Thematic Areas: 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
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
Link to the original source: https://pubs.acs.org/doi/10.1021/acs.jpca.6b10763
Licence document URL: https://repositori.urv.cat/ca/proteccio-de-dades/
Papper original source: Journal Of Physical Chemistry a. 121 (6): 1310-1318
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
Article's DOI: 10.1021/acs.jpca.6b10763
Entity: Universitat Rovira i Virgili
Journal publication year: 2017
Publication Type: Journal Publications
Repositori URV