Sc3N@(C80-Ih(7))(CF3)14 and Sc3N@(C80-Ih(7))(CF3)16. Endohedral Metallofullerene Derivatives with Exohedral Addends on Four and Eight Triple-Hexagon Junctions. Does the Sc3N Cluster Control the Addition Pattern or Vice Versa?
Document Type
Article
Publication Date
12-9-2009
Department
Chemistry and Biochemistry
School
Mathematics and Natural Sciences
Abstract
The compounds Sc3N@(C80-Ih(7))(CF3)14 (1) and Sc3N@(C80-Ih(7))(CF3)16 (2) were prepared by heating Sc3N@C80-Ih(7) and Ag(CF3CO2) to 350 °C in a sealed tube. The structures of 1 and 2 were determined by single-crystal X-ray diffraction. They are the first X-ray structures of any endohedral metallofullerene with more than four cage C(sp3) atoms. The structures exhibit several unprecedented features for metallic nitride fullerenes, including multiple cage sp3 triple-hexagon junctions (four on 1 and eight on 2), no cage disorder and little (2) or no (1) endohedral atom disorder, high-precision (C−C esd’s are 0.005 Å for 1 and 0.002 Å for 2), an isolated aromatic C(sp2)6 hexagon on 2, and two negatively charged isolated aromatic C(sp2)5− pentagons on 2 that are bonded to one of the Sc atoms. DFT calculations are in excellent agreement with the two Sc3N conformations observed for 2 (ΔE(calc) = 0.36 kJ mol−1; ΔE(exp) = 0.26(2) kJ mol−1).
Publication Title
Journal of the American Chemical Society
Volume
131
Issue
48
First Page
17630
Last Page
17637
Recommended Citation
Shustova, N. B.,
Chen, Y.,
Mackey, M.,
Coumbe, C.,
Buchanan, J. P.,
Stevenson, S.,
Popov, A.,
Boltalina, O. V.,
Strauss, S. H.
(2009). Sc3N@(C80-Ih(7))(CF3)14 and Sc3N@(C80-Ih(7))(CF3)16. Endohedral Metallofullerene Derivatives with Exohedral Addends on Four and Eight Triple-Hexagon Junctions. Does the Sc3N Cluster Control the Addition Pattern or Vice Versa?. Journal of the American Chemical Society, 131(48), 17630-17637.
Available at: https://aquila.usm.edu/fac_pubs/8927