A charged diatomic triple-bonded U≡N species trapped in C82 fullerene cages

Qingyu Meng, Laura Abella, Yang-Rong Yao, Dumitru-Claudiu Sergentu, Wei Yang, Xinye Liu, Jiaxin Zhuang, Luis Echegoyen, Jochen Autschbach () and Ning Chen ()
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Qingyu Meng: Soochow University
Laura Abella: University at Buffalo, State University of New York. Natural Sciences Complex
Yang-Rong Yao: University of Science and Technology of China
Dumitru-Claudiu Sergentu: A.I. Cuza University of Iași, RA-03 Laboratory (RECENT AIR)
Wei Yang: Soochow University
Xinye Liu: Soochow University
Jiaxin Zhuang: Soochow University
Luis Echegoyen: University of Texas at El Paso, 500 W University Avenue
Jochen Autschbach: University at Buffalo, State University of New York. Natural Sciences Complex
Ning Chen: Soochow University

Nature Communications, 2022, vol. 13, issue 1, 1-10

Abstract: Abstract Actinide diatomic molecules are ideal models to study elusive actinide multiple bonds, but most of these diatomic molecules have so far only been studied in solid inert gas matrices. Herein, we report a charged U≡N diatomic species captured in fullerene cages and stabilized by the U-fullerene coordination interaction. Two diatomic clusterfullerenes, viz. UN@Cs(6)-C82 and UN@C2(5)-C82, were successfully synthesized and characterized. Crystallographic analysis reveals U-N bond lengths of 1.760(7) and 1.760(20) Å in UN@Cs(6)-C82 and UN@C2(5)-C82. Moreover, U≡N was found to be immobilized and coordinated to the fullerene cages at 100 K but it rotates inside the cage at 273 K. Quantum-chemical calculations show a (UN)2+@(C82)2− electronic structure with formal +5 oxidation state (f1) of U and unambiguously demonstrate the presence of a U≡N bond in the clusterfullerenes. This study constitutes an approach to stabilize fundamentally important actinide multiply bonded species.

Date: 2022
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DOI: 10.1038/s41467-022-34651-5

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