Structure of Tm@C82(I) Metallofullerene by Single-Crystal X-ray Diffraction Using the 1:2 Co-Crystal with Octaethylporphyrin Nickel (Ni(OEP))

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• 作者：Yuki Sado ; Shinobu Aoyagi ; Ryo Kitaura ; Yasumitsu Miyata ; Eiji Nishibori ; Hiroshi Sawa ; Kunihisa Sugimoto ; Hisanori Shinohara
• 刊名：The Journal of Physical Chemistry C
• 出版年：2013
• 出版时间：March 28, 2013
• 年：2013
• 卷：117
• 期：12
• 页码：6437-6442
• 全文大小：342K
• 年卷期：v.117,no.12(March 28, 2013)
• ISSN：1932-7455

文摘

The molecular structure of Tm@C₈₂ (isomer I) is revealed by single-crystal X-ray diffraction of the 1:2 cocrystal with nickel octaethylporphyrin (Ni(OEP)). A rotational movement of Tm@C₈₂(I) molecule in the 1:1 cocrystal is dramatically suppressed by the coordination of two Ni(OEP) ligands in the 1:2 cocrystal. The structure of Tm@C₈₂(I) in the crystal is explained by the orientation disorder with two different orientations. The so-obtained carbon cage structure is C_s(6)鈥揅₈₂. The restricted molecular orientations of Tm@C₈₂(I) in the 1:2 cocrystal are achieved by the molecular dipole moment of Tm@C₈₂(I) that interacts with two Ni(OEP) ligands. The present study suggests that the intermolecular interactions can reduce the degree of freedom in the orientation of spherical metallofullerene molecules in the crystals and complexes.