{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"submitter":["Meng Q"],"funding":["Natural Science Foundation of Jiangsu Province (Jiangsu Provincial Natural Science Foundation)","U.S. Department of Energy (DOE)","National Science Foundation (NSF)","Welch Foundation","National Natural Science Foundation of China (National Science Foundation of China)"],"pagination":["7192"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC9684569"],"repository":["biostudies-literature"],"omics_type":["Unknown"],"volume":["13(1)"],"pubmed_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@C<sub>s</sub>(6)-C<sub>82</sub> and UN@C<sub>2</sub>(5)-C<sub>82</sub>, were successfully synthesized and characterized. Crystallographic analysis reveals U-N bond lengths of 1.760(7) and 1.760(20) Å in UN@C<sub>s</sub>(6)-C<sub>82</sub> and UN@C<sub>2</sub>(5)-C<sub>82</sub>. 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)<sup>2+</sup>@(C<sub>82</sub>)<sup>2-</sup> electronic structure with formal +5 oxidation state (f<sup>1</sup>) 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."],"journal":["Nature communications"],"pubmed_title":["A charged diatomic triple-bonded U≡N species trapped in C<sub>82</sub> fullerene cages."],"pmcid":["PMC9684569"],"funding_grant_id":["CHE-1801317","AH-0033","BK20200041","DE-SC0001136","91961109,52172051"],"pubmed_authors":["Liu X","Yang W","Chen N","Autschbach J","Meng Q","Abella L","Echegoyen L","Sergentu DC","Yao YR","Zhuang J"],"additional_accession":[]},"is_claimable":false,"name":"A charged diatomic triple-bonded U≡N species trapped in C<sub>82</sub> fullerene cages.","description":"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@C<sub>s</sub>(6)-C<sub>82</sub> and UN@C<sub>2</sub>(5)-C<sub>82</sub>, were successfully synthesized and characterized. Crystallographic analysis reveals U-N bond lengths of 1.760(7) and 1.760(20) Å in UN@C<sub>s</sub>(6)-C<sub>82</sub> and UN@C<sub>2</sub>(5)-C<sub>82</sub>. 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)<sup>2+</sup>@(C<sub>82</sub>)<sup>2-</sup> electronic structure with formal +5 oxidation state (f<sup>1</sup>) 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.","dates":{"release":"2022-01-01T00:00:00Z","publication":"2022 Nov","modification":"2025-04-25T20:58:46.15Z","creation":"2025-04-06T08:38:53.949Z"},"accession":"S-EPMC9684569","cross_references":{"pubmed":["36418311"],"doi":["10.1038/s41467-022-34651-5"]}}