Autor según el artículo: 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
Departamento: Química Física i Inorgànica
Autor/es de la URV: De Graaf, Cornelis / Morales Martínez, Roser / Poblet Rius, Josep Maria / Rodríguez Fortea, Antonio
Palabras clave: 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
Resumen: 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.
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Acceso a la licencia de uso: https://creativecommons.org/licenses/by/3.0/es/
Direcció de correo del autor: coen.degraaf@urv.cat josepmaria.poblet@urv.cat antonio.rodriguezf@urv.cat
Identificador del autor: 0000-0001-8114-6658 0000-0002-4533-0623 0000-0001-5884-5629
Fecha de alta del registro: 2024-10-12
Versión del articulo depositado: info:eu-repo/semantics/publishedVersion
Enlace a la fuente original: https://www.nature.com/articles/s41467-021-22659-2
URL Documento de licencia: https://repositori.urv.cat/ca/proteccio-de-dades/
Referencia al articulo segun fuente origial: Nature Communications. 12 (1): 2372-
Referencia de l'ítem segons les normes 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
DOI del artículo: 10.1038/s41467-021-22659-2
Entidad: Universitat Rovira i Virgili
Año de publicación de la revista: 2021
Tipo de publicación: Journal Publications