Author, as appears in the article.: Cao, Tiantian; Meng, Qingyu; Fu, Ze; Shen, Yi; Yan, Yingjing; Wang, Qin; Zhao, Bing; Wang, Wenxia; Merimi, Khaoula; Rodriguez-Fortea, Antonio; Yao, Yang-Rong; Chen, Ning
Department: Química Física i Inorgànica
URV's Author/s: Merimi Aqlane, Khaoula / Rodríguez Fortea, Antonio
Keywords: Thorium Fullerene
Abstract: Two novel thorium-based endohedral metallofullerenes (EMFs), Th@C-2(8)-C-84 and Th@C-s(15)-C-84, have been successfully synthesized and fully characterized by MALDI-TOF mass spectroscopy, single-crystal X-ray diffraction, UV-vis-NIR spectroscopy, cyclic voltammetry, and DFT computations. The molecular structures of Th@C-2(8)-C-84 and Th@C-s(15)-C-84 were unambiguously determined by single-crystal X-ray crystallography, which differ from the previous theoretical prediction that the most stable structure among the Th@C-84 isomers is Th@C-s(10)-C-84. These results, together with the previous reports of the isomers of U@C-84, show that the C-2(8)-C-84 cage can only be stabilized by the encapsulation of actinide metals (U and Th). Detailed structural analysis shows that, in these structures, the encapsulated actinide atom has a unique interaction with the sumanene-type hexagon, which likely contributes to the stabilization of the endohedral molecular structures. Moreover, the two thorium-based EMFs show UV-vis-NIR spectra and redox behaviors that are notably different from those of the previously reported U@C-84 isomers with the same carbon cages, suggesting that, different from lanthanide-based EMFs, endohedral actinide metal atoms have an important impact on the electronic structures of actinide metallofullerenes.
Thematic Areas: Inorganic chemistry Chemistry, inorganic & nuclear
licence for use: https://creativecommons.org/licenses/by/3.0/es/
Author's mail: khaoula.merimi@urv.cat antonio.rodriguezf@urv.cat
Author identifier: 0000-0001-5884-5629
Record's date: 2024-10-12
Papper version: info:eu-repo/semantics/acceptedVersion
Link to the original source: https://pubs.rsc.org/en-us/content/articlelanding/2023/qi/d3qi01215h
Licence document URL: https://repositori.urv.cat/ca/proteccio-de-dades/
Papper original source: Inorganic Chemistry Frontiers. 10 (23): 6901-6908
APA: Cao, Tiantian; Meng, Qingyu; Fu, Ze; Shen, Yi; Yan, Yingjing; Wang, Qin; Zhao, Bing; Wang, Wenxia; Merimi, Khaoula; Rodriguez-Fortea, Antonio; Yao, Ya (2023). Th@C2(8)-C84 and Th@Cs(15)-C84: impact of actinide metal ions on the electronic structures of actinide endohedral metallofullerenes. Inorganic Chemistry Frontiers, 10(23), 6901-6908. DOI: 10.1039/d3qi01215h
Article's DOI: 10.1039/d3qi01215h
Entity: Universitat Rovira i Virgili
Journal publication year: 2023
Publication Type: Journal Publications