Author, as appears in the article.: Rodríguez, A. ; Wang, Y. ; Morales-Martinez, R. ; Zhan, X. ; Yang, W. ; Wang, Y. ; Poblet, J. M. ; Feng, L; Wang, S. ; Chen, N.
Department: Química Física i Inorgànica
URV's Author/s: RODRÍGUEZ FORTEA, ANTONIO; Wang, Y. ; Morales-Martinez, R. ; Zhan, X. ; Yang, W. ; Wang, Y. ; POBLET RIUS, JOSEP MARIA; Feng, L; Wang, S. ; Chen, N.
Keywords: Four-Electron Metal-to-Cage Fullerene Cage Structural Characterization
Abstract: Endohedral metallofullerenes (EMFs) containing lanthanides have been intensively studied in recent years. By contrast, actinide endohedral fullerenes remain largely unexplored. Herein, for the first time, we report the single crystal structure and full characterization of an actinide endohedral fullerene, Th@C82, which exhibits remarkably different electronic and spectroscopic properties compared to those of lanthanide EMFs. Single crystal X-ray crystallography unambiguously established the molecular structure as Th@C3v(8)-C82. Combined experimental and theoretical studies reveal that Th@C3v(8)-C82 is the first example of an isolated monometallofullerene with four electrons transferred from the metal to the cage, with a surprisingly large electrochemical bandgap of 1.51 eV. Moreover, Th@C3v(8)-C82 displays a strong vibrationally coupled photoluminescence signal in the visible region,an extremely rare feature for both fullerenes and thorium compounds.
Research group: Química Quàntica
Thematic Areas: Química Química Chemistry
licence for use: https://creativecommons.org/licenses/by/3.0/es/
ISSN: 0002-7863
Author identifier: 0000-0001-5884-5629; ; ; ; ; ; 0000-0002-4533-0623; ; ;
Record's date: 2018-03-05
Last page: 5116
Journal volume: 139
Papper version: info:eu-repo/semantics/submittedVersion
Link to the original source: https://pubs.acs.org/doi/10.1021/jacs.6b13383
Funding program: plan; Excelencia; CTQ2014-52774-P altres; Grupos Consolidados; 2014SGR199 altres; ICREA Academia
Licence document URL: https://repositori.urv.cat/ca/proteccio-de-dades/
Article's DOI: 10.1021/jacs.6b13383
Entity: Universitat Rovira i Virgili
Journal publication year: 2017
First page: 5110
Publication Type: Article Artículo Article
Repositori URV