Synthesis, Isolation, Characterization, and Theoretical Studies of Sc3NC@C-78-C-2

doi:10.1021/jp2081929

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	Synthesis, Isolation, Characterization, and Theoretical Studies of Sc3NC@C-78-C-2
	Wu, Jingyi 1,2; Wang, Taishan 1; Ma, Yihan 1,2; Jiang, Li 1; Shu, Chunying 1; Wang, Chunru 1
刊名	JOURNAL OF PHYSICAL CHEMISTRY C
	2011-12-08
卷号	115 期号:48 页码:23755-23759
ISSN号	1932-7447
DOI	10.1021/jp2081929
英文摘要	Following the first isolation of Sc3NC@C-80, a second member of this family of endohedral metallofullerenes, Sc3NC@C-78, was prepared by an arc-discharging method. Experimental and theoretical studies demonstrated that the Sc3NC@C-78 has a C-78-C-2 cage with two pairs of adjacent pentagons, which is different from the IPR-satisfying Sc3N@C-78-D-3h. It was revealed that the size of C-78-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@C-78-C-2 and Sc3NC@C-78-D-3h. The results show that Sc3NC would bear a strong depression inside the C-78-D-3h fullerene cage due to the limited internal;pace of C-78-D-3h; on the contrary, C-78-C-2 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@C-78-C-2. It was revealed that the molecule has an electronic structure of (Sc3+)(3)(NC)(3-)@C-78(6-), in which the inner species NC has an unprecedented (NC)(3-) trianion charging status similar to that in the recently reported Sc3NC@C-80-I-h.
语种	英语
出版者	AMER CHEMICAL SOC
WOS记录号	WOS:000297446300015
内容类型	期刊论文
源URL	[http://ir.iccas.ac.cn/handle/121111/73179]
专题	中国科学院化学研究所
通讯作者	Wang, Taishan
作者单位	1.Chinese Acad Sci, Inst Chem, Beijing Natl Lab Mol Sci, Key Lab Mol Nanostruct & Nanotechnol, Beijing 100190, Peoples R China 2.CAS, Grad Sch, Beijing 100049, Peoples R China
推荐引用方式 GB/T 7714	Wu, Jingyi,Wang, Taishan,Ma, Yihan,et al. Synthesis, Isolation, Characterization, and Theoretical Studies of Sc3NC@C-78-C-2[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2011,115(48):23755-23759.
APA	Wu, Jingyi,Wang, Taishan,Ma, Yihan,Jiang, Li,Shu, Chunying,&Wang, Chunru.(2011).Synthesis, Isolation, Characterization, and Theoretical Studies of Sc3NC@C-78-C-2.JOURNAL OF PHYSICAL CHEMISTRY C,115(48),23755-23759.
MLA	Wu, Jingyi,et al."Synthesis, Isolation, Characterization, and Theoretical Studies of Sc3NC@C-78-C-2".JOURNAL OF PHYSICAL CHEMISTRY C 115.48(2011):23755-23759.