Articles producció científica> Química Física i Inorgànica

Characterization of a strong covalent Th3+-Th3+ bond inside an I-h(7)-C-80 fullerene cage

  • Identification data

    Identifier: imarina:9216334
    Authors:
    Zhuang, JiaxinMorales-Martinez, RoserZhang, JiangweiWang, YaofengYao, Yang-RongPei, CuiyingRodriguez-Fortea, AntonioWang, ShuaoEchegoyen, Luisde Graaf, CoenPoblet, Josep MChen, Ning
    Abstract:
    The nature of the actinide-actinide bonds is of fundamental importance to understand the electronic structure of the 5f elements. It has attracted considerable theoretical attention, but little is known experimentally as the synthesis of these chemical bonds remains extremely challenging. Herein, we report a strong covalent Th-Th bond formed between two rarely accessible Th3+ ions, stabilized inside a fullerene cage nanocontainer as Th-2@I-h(7)-C-80. This compound is synthesized using the arc-discharge method and fully characterized using several techniques. The single-crystal X-Ray diffraction analysis determines that the two Th atoms are separated by 3.816 angstrom. Both experimental and quantum-chemical results show that the two Th atoms have formal charges of +3 and confirm the presence of a strong covalent Th-Th bond inside I-h(7)-C-80. Moreover, density functional theory and ab initio multireference calculations suggest that the overlap between the 7s/6d hybrid thorium orbitals is so large that the bond still exists at Th-Th separations larger than 6 angstrom. This work demonstrates the authenticity of covalent actinide metal-metal bonds in a stable compound and deepens our fundamental understanding of f element metal bonds. Studying the nature of actinide-actinide bonds is important for understanding the electronic structure of the 5f elements, but the synthesis of these chemical bonds remains extremely challenging. Here, the authors report a strong covalent Th-Th bond formed between two rarely accessible Th3+ ions, stabilized inside a fullerene cage.
  • Others:

    Author, as appears in the article.: Zhuang, Jiaxin; Morales-Martinez, Roser; Zhang, Jiangwei; Wang, Yaofeng; Yao, Yang-Rong; Pei, Cuiying; Rodriguez-Fortea, Antonio; Wang, Shuao; Echegoyen, Luis; de Graaf, Coen; Poblet, Josep M; Chen, Ning
    Department: Química Física i Inorgànica
    URV's Author/s: De Graaf, Cornelis / Morales Martínez, Roser / Poblet Rius, Josep Maria / Rodríguez Fortea, Antonio
    Keywords: X ray diffraction Thorium Th3 cell Separation Rule Quantum-chemical calculations Quantum chemistry Metallofullerenes Ions Inorganic compound Hydride chemistry Fullerene Experimental study Detection method Density functional theory Density Crystallographic evidence Covalent bond Complexes Chemical structure Chemical bonding Atom Article Actinide Ab initio calculation
    Abstract: The nature of the actinide-actinide bonds is of fundamental importance to understand the electronic structure of the 5f elements. It has attracted considerable theoretical attention, but little is known experimentally as the synthesis of these chemical bonds remains extremely challenging. Herein, we report a strong covalent Th-Th bond formed between two rarely accessible Th3+ ions, stabilized inside a fullerene cage nanocontainer as Th-2@I-h(7)-C-80. This compound is synthesized using the arc-discharge method and fully characterized using several techniques. The single-crystal X-Ray diffraction analysis determines that the two Th atoms are separated by 3.816 angstrom. Both experimental and quantum-chemical results show that the two Th atoms have formal charges of +3 and confirm the presence of a strong covalent Th-Th bond inside I-h(7)-C-80. Moreover, density functional theory and ab initio multireference calculations suggest that the overlap between the 7s/6d hybrid thorium orbitals is so large that the bond still exists at Th-Th separations larger than 6 angstrom. This work demonstrates the authenticity of covalent actinide metal-metal bonds in a stable compound and deepens our fundamental understanding of f element metal bonds. Studying the nature of actinide-actinide bonds is important for understanding the electronic structure of the 5f elements, but the synthesis of these chemical bonds remains extremely challenging. Here, the authors report a strong covalent Th-Th bond formed between two rarely accessible Th3+ ions, stabilized inside a fullerene cage.
    Thematic Areas: Zootecnia / recursos pesqueiros Saúde coletiva Química Psicología Planejamento urbano e regional / demografia Physics and astronomy (miscellaneous) Physics and astronomy (all) Odontología Nutrição Multidisciplinary sciences Multidisciplinary Medicina veterinaria Medicina iii Medicina ii Medicina i Materiais Matemática / probabilidade e estatística Interdisciplinar Geociências General physics and astronomy General medicine General chemistry General biochemistry,genetics and molecular biology Farmacia Engenharias iv Educação física Ciências biológicas iii Ciências biológicas ii Ciências biológicas i Ciências ambientais Ciências agrárias i Ciência da computação Chemistry (miscellaneous) Chemistry (all) Biotecnología Biodiversidade Biochemistry, genetics and molecular biology (miscellaneous) Biochemistry, genetics and molecular biology (all) Astronomia / física Antropologia / arqueologia
    licence for use: https://creativecommons.org/licenses/by/3.0/es/
    Author's mail: coen.degraaf@urv.cat josepmaria.poblet@urv.cat antonio.rodriguezf@urv.cat
    Author identifier: 0000-0001-8114-6658 0000-0002-4533-0623 0000-0001-5884-5629
    Record's date: 2024-10-12
    Papper version: info:eu-repo/semantics/publishedVersion
    Link to the original source: https://www.nature.com/articles/s41467-021-22659-2
    Licence document URL: https://repositori.urv.cat/ca/proteccio-de-dades/
    Papper original source: Nature Communications. 12 (1): 2372-
    APA: Zhuang, Jiaxin; Morales-Martinez, Roser; Zhang, Jiangwei; Wang, Yaofeng; Yao, Yang-Rong; Pei, Cuiying; Rodriguez-Fortea, Antonio; Wang, Shuao; Echegoy (2021). Characterization of a strong covalent Th3+-Th3+ bond inside an I-h(7)-C-80 fullerene cage. Nature Communications, 12(1), 2372-. DOI: 10.1038/s41467-021-22659-2
    Article's DOI: 10.1038/s41467-021-22659-2
    Entity: Universitat Rovira i Virgili
    Journal publication year: 2021
    Publication Type: Journal Publications
  • Keywords:

    Biochemistry, Genetics and Molecular Biology (Miscellaneous),Chemistry (Miscellaneous),Multidisciplinary Sciences,Physics and Astronomy (Miscellaneous)
    X ray diffraction
    Thorium
    Th3 cell
    Separation
    Rule
    Quantum-chemical calculations
    Quantum chemistry
    Metallofullerenes
    Ions
    Inorganic compound
    Hydride chemistry
    Fullerene
    Experimental study
    Detection method
    Density functional theory
    Density
    Crystallographic evidence
    Covalent bond
    Complexes
    Chemical structure
    Chemical bonding
    Atom
    Article
    Actinide
    Ab initio calculation
    Zootecnia / recursos pesqueiros
    Saúde coletiva
    Química
    Psicología
    Planejamento urbano e regional / demografia
    Physics and astronomy (miscellaneous)
    Physics and astronomy (all)
    Odontología
    Nutrição
    Multidisciplinary sciences
    Multidisciplinary
    Medicina veterinaria
    Medicina iii
    Medicina ii
    Medicina i
    Materiais
    Matemática / probabilidade e estatística
    Interdisciplinar
    Geociências
    General physics and astronomy
    General medicine
    General chemistry
    General biochemistry,genetics and molecular biology
    Farmacia
    Engenharias iv
    Educação física
    Ciências biológicas iii
    Ciências biológicas ii
    Ciências biológicas i
    Ciências ambientais
    Ciências agrárias i
    Ciência da computação
    Chemistry (miscellaneous)
    Chemistry (all)
    Biotecnología
    Biodiversidade
    Biochemistry, genetics and molecular biology (miscellaneous)
    Biochemistry, genetics and molecular biology (all)
    Astronomia / física
    Antropologia / arqueologia
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