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Sc₃N@(C₈₀-I_h(7))(CF₃)₁₄ and Sc₃N@(C₈₀-I_h(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?

Supporting Info

Natalia B. Shustova^‡, Yu-Sheng Chen*^§, Mary A. Mackey^¶, Curtis E. Coumbe^¶, J. Paige Phillips*^¶, Steven Stevenson*^¶, Alexey A. Popov*^‡, Olga V. Boltalina*^† and Steven H. Strauss*^†

Department of Chemistry, Colorado State University, Fort Collins, Colorado 80523, ChemMatCARS Beamline, University of Chicago Advanced Photon Source, Argonne, Illinois 60439, Department of Chemistry and Biochemistry, University of Southern Mississippi, Hattiesburg, Mississippi 39406, and Department of Electrochemistry and Conducting Polymers, Leibniz Institute for Solid State and Materials Research, Dresden D01069, Germany

J. Am. Chem. Soc., 2009, 131 (48), pp 17630–17637

DOI: 10.1021/ja9069216

Publication Date (Web): November 12, 2009

yschen@cars.uchicago.edu; janice.phillips@usm.edu; steven.stevenson@usm.edu; a.popov@ifw-dresden.de; olga.boltalina@colostate.edu; steven.strauss@colostate.edu, ‡

Colorado State University.

, §

University of Chicago Advanced Photon Source.

, ¶

University of Southern Mississippi.

, †

Leibniz Institute for Solid State and Materials Research.

Abstract

The compounds Sc₃N@(C₈₀-I_h(7))(CF₃)₁₄ (1) and Sc₃N@(C₈₀-I_h(7))(CF₃)₁₆ (2) were prepared by heating Sc₃N@C₈₀-I_h(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).

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History

Published In Issue December 09, 2009
Article ASAPNovember 12, 2009
Received: August 14, 2009

Article

Sc₃N@(C₈₀-I_h(7))(CF₃)₁₄ and Sc₃N@(C₈₀-I_h(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?