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From π Bonds without σ Bonds to the Longest Metal–Metal Bond Ever: A Survey on Actinide–Actinide Bonding in Fullerenes
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SYSNO ASEP 0532361 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title From π Bonds without σ Bonds to the Longest Metal–Metal Bond Ever: A Survey on Actinide–Actinide Bonding in Fullerenes Author(s) Jaroš, Adam (UOCHB-X) RID, ORCID
Foroutan-Nejad, C. (CZ)
Straka, Michal (UOCHB-X) RID, ORCIDSource Title Inorganic Chemistry. - : American Chemical Society - ISSN 0020-1669
Roč. 59, č. 17 (2020), s. 12608-12615Number of pages 8 s. Language eng - English Country US - United States Keywords basis sets ; electronic structure ; energy Subject RIV CA - Inorganic Chemistry OECD category Inorganic and nuclear chemistry R&D Projects LTAUSA19148 GA MŠMT - Ministry of Education, Youth and Sports (MEYS) Method of publishing Limited access Institutional support UOCHB-X - RVO:61388963 UT WOS 000570979900079 EID SCOPUS 85090488139 DOI 10.1021/acs.inorgchem.0c01713 Annotation Actinide-actinide bonds are rare. Only a few experimental systems with An-An bonds have been described so far. Recent experimental characterization of the U2@Ih(7)-C80 (J. Am. Chem. Soc. 2018, 140, 3907) system with one-electron two-center (OETC) U-U bonds as was predicted by some of us (Phys. Chem. Chem. Phys. 2015, 17, 24182) encourages the search for more examples of actinide-actinide bonding in fullerene cages. Here, we investigate actinide-actinide bonding in An2@D5h(1)-C70, An2@Ih(7)-C80, and An2@D5h(1)-C90 (An = Ac-Cm) endohedral metallofullerenes (EMFs). Using different methods of the chemical bonding analysis, we show that most of the studied An2@C70 and An2@C80 systems feature one or more one-electron two-center actinide-actinide bonds. Unique bonding patterns are revealed in plutonium EMFs. The Pu2@Ih(7)-C80 features two OETC Pu-Pu π bonds without any evidence of a corresponding σ bond. In the Pu2@D5h(1)-C90 with rPu-Pu = 5.9 Å, theory predicts the longest metal-metal bond ever described. Predicted systems are thermodynamically stable and should be, in principle, experimentally accessible, though radioactivity of studied metals may be a serious obstacle. Workplace Institute of Organic Chemistry and Biochemistry Contact asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Viktorie Chládková, Tel.: 232 002 434 Year of Publishing 2021 Electronic address https://doi.org/10.1021/acs.inorgchem.0c01713
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