“Structure of Tm@C82(I) Metallofullerene by Single-Crystal X-ray Diffraction Using the 1:2 Co-Crystal with Octaethylporphyrin Nickel (Ni(OEP))”
“Structure of Tm@C82(I) Metallofullerene by Single-Crystal X-ray Diffraction Using the 1:2 Co-Crystal with Octaethylporphyrin Nickel (Ni(OEP))”
复制标题
“使用八乙基卟啉镍 (Ni(OEP)) 的 1:2 共晶通过单晶 X 射线衍射分析 Tm@C82(I) 金属富勒烯的结构”
DOI：
10.1021/jp311948c
复制
发表时间：
2013
期刊：
影响因子：
--
通讯作者：
Y.Sado
中科院分区：
文献类型：
--
作者：
S. Iwai;T. Ishikawa;T. Sagae;H. Itoh;K. Yamamoto;T. Sasaki;加藤 雄介;Y.Sado
通过与八烷基卟啉镍（Ni(OEP)） 1:2共晶的单晶x射线衍射，揭示了Tm@C82（异构体I）的分子结构。在1:1共晶中，两个Ni（OEP）配体的配位极大地抑制了Tm@C82(I)分子的旋转运动。晶体中Tm@C82(I)的结构可以用两种不同取向的取向紊乱来解释。得到碳笼结构isCs(6) -C82。在1:2共晶中Tm@C82(I)的受限分子取向是通过Tm@C82(I)的分子偶极矩与两个Ni（OEP）配体相互作用来实现的。本研究表明，分子间的相互作用会降低球形金属富勒烯分子在晶体和配合物中的取向自由度。
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 isCs(6)–C82. 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.