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. ; Huang RB(黄荣彬) | |
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/2288/64690] |
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..,...&黄荣彬.(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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