Author, as appears in the article.: Zheng, Lihao; Rosello, Yannick; Yan, Yingjing; Yao, Yang-Rong; Fan, Xiaolin; Poblet, Josep M; Rodriguez-Fortea, Antonio; Chen, Ning
Department: Química Física i Inorgànica
URV's Author/s: Poblet Rius, Josep Maria / Rodríguez Fortea, Antonio / Rosello Marin, Yannick
Keywords: Rare earths Metal-metal bond Fullerenes Endohedral metallofullerenes Endohedral fullerenes Density functional calculations stable compound spin rare earths metal-metal bond endohedral fullerenes density functional calculations crystallographic evidence atoms
Abstract: The experimental investigation of rare-earth metal-metal bonds remains a challenge in the study of chemical bonds. Herein, we report the synthesis and characterization of a novel heteronuclear di-metallofullerene, ScY@C3v(8)-C82, which contains a mixed rare-earth metal-metal bond. ScY@C3v(8)-C82 was successfully synthesized by arc-discharging method and characterized by mass spectrometry, UV-vis-NIR spectroscopy and single-crystal X-ray diffraction crystallography, which unambiguously determined its molecular structure. Theoretical calculations were also performed to study the optimized positions of Sc-Y metallic dimer and the electronic configuration. The combined experimental and theoretical results confirmed that both Sc and Y atoms transfer two electrons to the C3v(8)-C82 cage, i.e., (ScY)4+@(C3v(8)-C82)4–. In particular, a covalent Sc-Y σ2 bond, which has never been reported before, is proven to be formed inside C3v(8)-C82 fullerene cage. This work presents a novel di-metallofullerene containing mixed rare-earth metal-metal bond and expands the understanding of metal-metal bonding of rare earth elements.
Thematic Areas: Química General chemistry Chemistry, multidisciplinary Chemistry (miscellaneous) Chemistry (all) Chemistry
licence for use: https://creativecommons.org/licenses/by/3.0/es/
Author's mail: yannick.rosello@estudiants.urv.cat josepmaria.poblet@urv.cat antonio.rodriguezf@urv.cat
Author identifier: 0000-0002-4533-0623 0000-0001-5884-5629
Record's date: 2024-10-12
Papper version: info:eu-repo/semantics/acceptedVersion
Link to the original source: https://onlinelibrary.wiley.com/doi/full/10.1002/cjoc.202300045
Licence document URL: https://repositori.urv.cat/ca/proteccio-de-dades/
Papper original source: Chinese Journal Of Chemistry. 41 (15): 1809-1814
APA: Zheng, Lihao; Rosello, Yannick; Yan, Yingjing; Yao, Yang-Rong; Fan, Xiaolin; Poblet, Josep M; Rodriguez-Fortea, Antonio; Chen, Ning (2023). ScY@C3v(8)-C82: Metal-Metal σ2 Bond in Mixed Rare-Earth Di-metallofullerenes†. Chinese Journal Of Chemistry, 41(15), 1809-1814. DOI: 10.1002/cjoc.202300045
Article's DOI: 10.1002/cjoc.202300045
Entity: Universitat Rovira i Virgili
Journal publication year: 2023
Publication Type: Journal Publications
Repositori URV