Theoretical Study on Experimentally Detected Sc2S@C-84

doi:10.1002/cphc.201402225

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	Theoretical Study on Experimentally Detected Sc2S@C-84
	Zhao, Chong 1; Lei, Dan 1; Gan, Li-Hua 1; Zhang, Zhu-Xia 2; Wang, Chun-Ru 2
刊名	CHEMPHYSCHEM
	2014-09-15
卷号	15 期号:13 页码:2780-2784
关键词	Density Functional Calculations Fullerenes Molecular Orbitals Quantum Chemistry Scandium
ISSN号	1439-4235
DOI	10.1002/cphc.201402225
英文摘要	Sc2S@C-84 has recently been detected but not structurally characterized.([1]) Density functional theory calculations on C-84 and Sc2S@C-84 show that the favored isomer of Sc2S@C-84 shares the same parent cage as Sc2C2@C-84, whereas Sc2S@C-84:51383, which violates the isolated-pentagon rule, is the second lowest energy isomer with the widest HOMO-LUMO gap and shows high kinetic stability. The analysis shows that Sc2S@C-84:51575 is favored when the temperature exceeds 2 800 K and it can transform into the most favorable isomer Sc2S@C-84:51591. Molecular orbital analysis indicates that both Sc2S and Sc2C2 formally transfer four electrons to the cage, and quantum theory of atoms in molecules analysis demonstrates that there is a covalent interaction between Sc2S and C-84:51591. The IR spectra of Sc2S@C-84 are provided to aid future structural identification.
语种	英语
出版者	WILEY-V C H VERLAG GMBH
WOS记录号	WOS:000341565600020
内容类型	期刊论文
源URL	[http://ir.iccas.ac.cn/handle/121111/51729]
专题	中国科学院化学研究所
通讯作者	Gan, Li-Hua
作者单位	1.Southwest Univ, Sch Chem & Chem Engn, Chongqing 400715, Peoples R China 2.Inst Chem, Beijing Natl Lab Mol Sci, Beijing 100190, Peoples R China
推荐引用方式 GB/T 7714	Zhao, Chong,Lei, Dan,Gan, Li-Hua,et al. Theoretical Study on Experimentally Detected Sc2S@C-84[J]. CHEMPHYSCHEM,2014,15(13):2780-2784.
APA	Zhao, Chong,Lei, Dan,Gan, Li-Hua,Zhang, Zhu-Xia,&Wang, Chun-Ru.(2014).Theoretical Study on Experimentally Detected Sc2S@C-84.CHEMPHYSCHEM,15(13),2780-2784.
MLA	Zhao, Chong,et al."Theoretical Study on Experimentally Detected Sc2S@C-84".CHEMPHYSCHEM 15.13(2014):2780-2784.