Characterization of a strong covalent Th3+–Th3+ bond inside an Ih(7)-C80 fullerene cage

Jiaxin Zhuang, Roser Morales-Martínez, Jiangwei Zhang, Yaofeng Wang, Yang-Rong Yao, Cuiying Pei, Antonio Rodríguez-Fortea, Shuao Wang, Luis Echegoyen, Coen Graaf, Josep M. Poblet () and Ning Chen ()
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Jiaxin Zhuang: Soochow University
Roser Morales-Martínez: Universitat Rovira i Virgili
Jiangwei Zhang: Chinese Academy of Sciences (CAS)
Yaofeng Wang: Soochow University
Yang-Rong Yao: University of Texas at El Paso
Cuiying Pei: Center for High Pressure Science and Technology Advanced Research
Antonio Rodríguez-Fortea: Universitat Rovira i Virgili
Shuao Wang: Soochow University
Luis Echegoyen: University of Texas at El Paso
Coen Graaf: Universitat Rovira i Virgili
Josep M. Poblet: Universitat Rovira i Virgili
Ning Chen: Soochow University

Nature Communications, 2021, vol. 12, issue 1, 1-8

Abstract: 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 Th2@Ih(7)-C80. 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 Å. 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 Ih(7)-C80. 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 Å. 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.

Date: 2021
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DOI: 10.1038/s41467-021-22659-2

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