Internal and external factors in the structural organization in cocrystals of the mixed-metal endohedrals (GdSc2N@Ih-C80, Gd2ScN@Ih-C80, and TbSc2N@I h-C80) and nickel(II) octaethylporphyrin

Steven Stevenson, Christopher J. Chancellor, Man Lee Hon, Marilyn M. Olmstead, Alan L. Balch

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Structural characterizations of three new mixed-metal endohedrals, GdSc2N@Ih-C80, Gd2ScN@I h-C80, and TbSc2@IhC80, have been obtained by single-crystal X-ray diffraction on GdSc 2N@Ih-C80·NiII(OEP) ·2C6H6, Gd2ScN@IhC 80-NiII(OEP)·2C6H6, and TbSc2N@Ih-C80·NiII(OEP) ·2C6H6. All three have Ih-C80 cages and planar MM′2N units. The central nitride ion is positioned further from the larger Gd3+ or Tb3+ ions and closer to the smaller Sc3+ ions. The MM′2N units show a remarkable degree of orientational order in these and related compounds in which the endohedral fullerene is cocrystallized with a metalloporphyrin. The MM′2N units are oriented perpendicularly to the porphyrin plane and aligned along one of the N-Ni-N axes of the porphyrin. The smaller Sc3+ ions show a marked preference to lie near the porphyrin plane. The larger Gd3+ or Tb3+ ions assume positions further from the plane of the porphyrin. The roles of dipole forces and electrostatic forces in ordering these cocrystals of endohedral fullerenes and metalloporphyrins are considered.

Original languageEnglish
Pages (from-to)1420-1427
Number of pages8
JournalInorganic Chemistry
Issue number5
Publication statusPublished - 2008 Mar 3


All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry
  • Inorganic Chemistry

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