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, Hon Man Lee, Marilyn M. Olmstead, Alan L. Balch

Research output: Contribution to journalArticle

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Abstract

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
Volume47
Issue number5
DOIs
Publication statusPublished - 2008 Mar 3

Fingerprint

Nickel
Porphyrins
porphyrins
Metals
nickel
Ions
Metalloporphyrins
Fullerenes
metals
ions
fullerenes
Electrostatic force
Nitrides
nitrides
octaethylporphyrin
Single crystals
electrostatics
dipoles
X ray diffraction
single crystals

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry
  • Inorganic Chemistry

Cite this

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title = "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",
abstract = "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.",
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year = "2008",
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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. / Stevenson, Steven; Chancellor, Christopher J.; Lee, Hon Man; Olmstead, Marilyn M.; Balch, Alan L.

In: Inorganic Chemistry, Vol. 47, No. 5, 03.03.2008, p. 1420-1427.

Research output: Contribution to journalArticle

TY - JOUR

T1 - 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

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N2 - 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.

AB - 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.

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