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	Properties of fullerene 50 and D-5h decachlorofullerene 50 : A computational study
	Lu, X. ; Chen, Z. F. ; Thiel, W. ; Schleyer, P. V. ; Huang, R. B. ; Zheng, L. S. ; Zheng LS(郑兰荪)
刊名	http://dx.doi.org/10.1021/ja046725a
	2004-11-17
关键词	C-13 NMR-SPECTRA DENSITY-FUNCTIONAL THEORY INDEPENDENT CHEMICAL-SHIFTS SPHERICAL AROMATICITY IPR ISOMERS HE-3 NMR PHOTOELECTRON-SPECTROSCOPY FULLERENE COMPOUNDS SMALLEST FULLERENE DISCHARGE REACTION
英文摘要	Stimulated by the recent preparation and characterization of the first [50]fullerene derivative, decachlorofullerene[50] (Science 2004, 304, 699), we have performed a systematic density functional study on the electronic and spectroscopic properties of C-50, its anions and derivatives such as C50Cl10 and C50Cl12. The ground state of C-50 has D-3 symmetry with a spheroid shape, and is highly aromatic; the best D-5h C-50 singlet is nonaromatic. Both D-3 and D-5h isomers of C-50 have high electron affinities and can be reduced easily. Due to the unstable fused pentagon structural features, C-50 is chemically labile and subject to addition reactions such as chlorination, dimerization and polymerization. The equatorial pentagon-pentagon fusions of D-5h C-50 are active sites for chemical reactions; hence, D-5h C-50 may behave as a multivalent group. The computed IR, Raman, C-13 NMR and UV-vis spectra of the D-5h C50Cl10 molecule agree well with the experimental data. Finally, D-5h C50Cl10 is predicted to have a high electron affinity and, hence, might serve as an electron-acceptor in photonic/photovoltaic applications. The geometry and C-13 NMR chemical shifts of C50Cl12 were computed to assist further isolation experiments.
语种	英语
内容类型	期刊论文
源URL	[http://dspace.xmu.edu.cn/handle/2288/63807]
专题	化学化工－已发表论文
推荐引用方式 GB/T 7714	Lu, X.,Chen, Z. F.,Thiel, W.,et al. Properties of fullerene 50 and D-5h decachlorofullerene 50 : A computational study[J]. http://dx.doi.org/10.1021/ja046725a,2004.
APA	Lu, X..,Chen, Z. F..,Thiel, W..,Schleyer, P. V..,Huang, R. B..,...&郑兰荪.(2004).Properties of fullerene 50 and D-5h decachlorofullerene 50 : A computational study.http://dx.doi.org/10.1021/ja046725a.
MLA	Lu, X.,et al."Properties of fullerene 50 and D-5h decachlorofullerene 50 : A computational study".http://dx.doi.org/10.1021/ja046725a (2004).

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