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Trapping an unprecedented Ti3C3 unit inside the icosahedral C80 fullerene: a crystallographic survey

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Abstract

The sub-nanometer cavity of fullerene cages is an ideal platform to accommodate otherwise unstable species for accurate structural characterization with, for example, rather accurate single crystal X-ray diffraction (XRD) crystallography. Herein, we report the successful entrapment of an isolated Ti3C3 moiety inside the icosahedral-C80 cage to form Ti3C3@Ih-C80 via an arc-evaporation process in the gas phase. The single crystal XRD crystallographic results unambiguously reveal that the C3-unit adopts an unprecedented cyclopropane-like structure which coordinates with the three titanium atoms in an unexpected fashion where the triangular C3-unit is nearly perpendicular to the Ti3-plane. The intercalation of a cyclopropanated C3-unit into the titanium layer is thus unambiguously confirmed. The theoretical results reveal that the Ti3C3 cluster transfers six electrons to the Ih-C80 cage so that each titanium atom has a positive charge slightly above +2 and the C3-unit is negatively charged with about −1. It is noteworthy that this is the first observation of the cyclopropane-coordination fashion in any reported organometallic complex, providing new insights into coordination chemistry.

Graphical abstract: Trapping an unprecedented Ti3C3 unit inside the icosahedral C80 fullerene: a crystallographic survey

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Publication details

The article was received on 27 Aug 2019, accepted on 14 Oct 2019 and first published on 14 Oct 2019


Article type: Edge Article
DOI: 10.1039/C9SC04315B
Chem. Sci., 2019, Advance Article
  • Open access: Creative Commons BY-NC license
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    Trapping an unprecedented Ti3C3 unit inside the icosahedral C80 fullerene: a crystallographic survey

    P. Yu, W. Shen, L. Bao, C. Pan, Z. Slanina and X. Lu, Chem. Sci., 2019, Advance Article , DOI: 10.1039/C9SC04315B

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