Synthesis, Isolation, Characterization, and Theoretical Studies of Sc3NC@C78-C2

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• 作者：Jingyi Wu ; Taishan Wang ; Yihan Ma ; Li Jiang ; Chunying Shu ; Chunru Wang
• 刊名：Journal of Physical Chemistry C
• 出版年：2011
• 出版时间：December 8, 2011
• 年：2011
• 卷：115
• 期：48
• 页码：23755-23759
• 全文大小：822K
• 年卷期：v.115,no.48(December 8, 2011)
• ISSN：1932-7455

文摘

Following the first isolation of Sc₃NC@C₈₀, a second member of this family of endohedral metallofullerenes, Sc₃NC@C₇₈, was prepared by an arc-discharging method. Experimental and theoretical studies demonstrated that the Sc₃NC@C₇₈ has a C₇₈-C₂ cage with two pairs of adjacent pentagons, which is different from the IPR-satisfying Sc₃N@C₇₈-D_3h. It was revealed that the size of C₇₈-D_3h is appropriate for the Sc₃N cluster, but not large enough for encaging the large planar species Sc₃NC. Theoretical calculations were preformed on Sc₃NC@C₇₈-C₂ and Sc₃NC@C₇₈-D_3h. The results show that Sc₃NC would bear a strong depression inside the C₇₈-D_3h fullerene cage due to the limited internal space of C₇₈-D_3h; on the contrary, C₇₈-C₂ has two pairs of adjacent pentagons that induce a large curvature in these sites to form an oblate ellipsoid structure. Thus, it is more favorable to encapsulate the planar species Sc₃NC. Ab initio calculations were also performed to further disclose the electronic and electrochemical properties of Sc₃NC@C₇₈-C₂. It was revealed that the molecule has an electronic structure of (Sc³⁺)₃(NC)^{3鈥?/sup>@C₇₈6鈥?/sup>, in which the inner species NC has an unprecedented (NC)3鈥?/sup> trianion charging status similar to that in the recently reported Sc₃NC@C₈₀-I_h.}