Scandium carbide/cyanide alloyed cluster inside fullerene cage: synthesis and structural studies of Sc-3(mu(3)-C-2)(mu(3)-CN)@I-h-C-80

	Scandium carbide/cyanide alloyed cluster inside fullerene cage: synthesis and structural studies of Sc-3(mu(3)-C-2)(mu(3)-CN)@I-h-C-80
	Wang, TS; 吴静怡;Wu, JY; Feng, YQ
刊名	DALTON TRANSACTIONS
	2014
卷号	43 期号:43 页码:16270-16274
英文摘要	A new Sc-3(C-2)(CN)@I-h-C-80 metallofullerene encaging a scandium carbide/cyanide alloyed cluster was prepared and investigated. Sc-3(C-2)(CN)@I-h-C-80 was synthesized by the arc-discharging method and isolated by HPLC. Its experimental C-13 NMR spectrum with two signals clearly confirms an icosahedral C-80 cage, and theoretically calculated C-13 NMR peaks agree well with the experimental results. Further, theoretical calculations disclosed that the endohedral mu(3)-C-2 and mu(3)-CN moieties are situated on each side of the triangular shaped Sc-3 unit to form a scandium carbide/cyanide alloyed cluster. Kohn-Sham molecular orbitals reveals the electronic structure of (Sc3+)(3)(C-2)(2-)(CN)(-)@C-80(6-), in which two anions, mu(3)-C-2(2-) and mu(3)-(CN)(-), construct and stabilize this special molecule together. The FTIR and Raman spectra of Sc-3(C-2)(CN)@1(h)-C-80 were analyzed by comparison of the experimental and calculated results to further confirm its structure and to uncover cluster-based vibrational modes.
学科主题	Chemistry
收录类别	SCI
WOS记录号	WOS:000343961000020
公开日期	2016-05-03
内容类型	期刊论文
源URL	[http://ir.ihep.ac.cn/handle/311005/224990]
专题	高能物理研究所_多学科研究中心
推荐引用方式 GB/T 7714	Wang, TS,吴静怡；Wu, JY,Feng, YQ. Scandium carbide/cyanide alloyed cluster inside fullerene cage: synthesis and structural studies of Sc-3(mu(3)-C-2)(mu(3)-CN)@I-h-C-80[J]. DALTON TRANSACTIONS,2014,43(43):16270-16274.
APA	Wang, TS,吴静怡；Wu, JY,&Feng, YQ.(2014).Scandium carbide/cyanide alloyed cluster inside fullerene cage: synthesis and structural studies of Sc-3(mu(3)-C-2)(mu(3)-CN)@I-h-C-80.DALTON TRANSACTIONS,43(43),16270-16274.
MLA	Wang, TS,et al."Scandium carbide/cyanide alloyed cluster inside fullerene cage: synthesis and structural studies of Sc-3(mu(3)-C-2)(mu(3)-CN)@I-h-C-80".DALTON TRANSACTIONS 43.43(2014):16270-16274.