Issue 20, 2021

Stabilizing a three-center single-electron metal–metal bond in a fullerene cage

Abstract

Trimetallic carbide clusterfullerenes (TCCFs) encapsulating a quinary M3C2 cluster represent a special family of endohedral fullerenes with an open-shell electronic configuration. Herein, a novel TCCF based on a medium-sized rare earth metal, dysprosium (Dy), is synthesized for the first time. The molecular structure of Dy3C2@Ih(7)-C80 determined by single crystal X-ray diffraction shows that the encapsulated Dy3C2 cluster adopts a bat ray configuration, in which the acetylide unit C2 is elevated above the Dy3 plane by ∼1.66 Å, while Dy–Dy distances are ∼3.4 Å. DFT computational analysis of the electronic structure reveals that the endohedral cluster has an unusual formal charge distribution of (Dy3)8+(C2)2−@C806− and features an unprecedented three-center single-electron Dy–Dy–Dy bond, which has never been reported for lanthanide compounds. Moreover, this electronic structure is different from that of the analogous Sc3C2@Ih(7)-C80 with a (Sc3)9+(C2)3−@C806− charge distribution and no metal–metal bonding.

Graphical abstract: Stabilizing a three-center single-electron metal–metal bond in a fullerene cage

Supplementary files

Article information

Article type
Edge Article
Submitted
18 Feb 2021
Accepted
31 Mar 2021
First published
02 Apr 2021
This article is Open Access

All publication charges for this article have been paid for by the Royal Society of Chemistry
Creative Commons BY-NC license

Chem. Sci., 2021,12, 6890-6895

Stabilizing a three-center single-electron metal–metal bond in a fullerene cage

F. Jin, J. Xin, R. Guan, X. Xie, M. Chen, Q. Zhang, A. A. Popov, S. Xie and S. Yang, Chem. Sci., 2021, 12, 6890 DOI: 10.1039/D1SC00965F

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