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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
2014
发表期刊DALTON TRANSACTIONS
卷号43期号:43页码:16270-16274
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.
学科领域Chemistry
DOI10.1039/c4dt01781a
收录类别SCI
WOS记录号WOS:000343961000020
引用统计
被引频次:10[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.ihep.ac.cn/handle/311005/224990
专题多学科研究中心
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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.
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