Endohedral fullerene with μ3-carbido ligand and titanium-carbon double bond stabilized inside a carbon cage

A. L. Svitova, K. B. Ghiassi, C. Schlesier, K. Junghans, Y. Zhang, M. M. Olmstead (), A. L. Balch (), L. Dunsch and A. A. Popov ()
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A. L. Svitova: Leibniz Institute for Solid State and Materials Research Dresden, Helmholtzstrasse 20
K. B. Ghiassi: University of California
C. Schlesier: Leibniz Institute for Solid State and Materials Research Dresden, Helmholtzstrasse 20
K. Junghans: Leibniz Institute for Solid State and Materials Research Dresden, Helmholtzstrasse 20
Y. Zhang: Leibniz Institute for Solid State and Materials Research Dresden, Helmholtzstrasse 20
M. M. Olmstead: University of California
A. L. Balch: University of California
L. Dunsch: Leibniz Institute for Solid State and Materials Research Dresden, Helmholtzstrasse 20
A. A. Popov: Leibniz Institute for Solid State and Materials Research Dresden, Helmholtzstrasse 20

Nature Communications, 2014, vol. 5, issue 1, 1-8

Abstract: Abstract In all metallofullerenes known before this work, metal atoms form single highly polar bonds with non-metal atoms in endohedral cluster. This is rather surprising for titanium taking into account the diversity of organotitanium compounds. Here we show that the arc-discharge synthesis of mixed titanium-lutetium metallofullerenes in the presence of ammonia, melamine or methane unexpectedly results in the formation of TiLu2C@Ih-C80 with an icosahedral Ih(7) carbon cage. Single-crystal X-ray diffraction and spectroscopic studies of the compound reveal an unprecedented endohedral cluster with a μ3-carbido ligand and Ti-C double bond. The Ti(IV) in TiLu2C@Ih-C80 can be reversibly reduced to the Ti(III) state. The Ti=C bonding and Ti-localized lowest unoccupied molecular orbital in TiLu2C@Ih-C80 bear a certain resemblance to titanium alkylidenes. TiLu2C@Ih-C80 is the first metallofullerene with a multiple bond between a metal and the central, non-metal atom of the endohedral cluster.

Date: 2014
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DOI: 10.1038/ncomms4568

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