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dc.contributor.authorXin Lu
dc.contributor.author吕鑫
dc.contributor.authorZhongfang Chen
dc.contributor.authorWalter Thiel
dc.contributor.authorPaul von Ragué Schleyer
dc.contributor.authorRongbin Huang
dc.contributor.author黄荣彬
dc.contributor.authorLansun Zheng
dc.contributor.author郑兰荪
dc.date.accessioned2011-12-13T01:42:02Z
dc.date.available2011-12-13T01:42:02Z
dc.date.issued2004-10
dc.identifier.citationJOURNAL OF THE AMERICAN CHEMICAL SOCIETY,2004,126(45):14871-14878zh_CN
dc.identifier.issn0002-7863
dc.identifier.urihttp://dx.doi.org/doi:10.1021/ja046725a
dc.identifier.urihttps://dspace.xmu.edu.cn/handle/2288/11374
dc.description.abstractStimulated 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.zh_CN
dc.language.isoenzh_CN
dc.publisherAMER CHEMICAL SOCzh_CN
dc.titleProperties of fullerene[50] and D-5h decachlorofullerene[50]: A computational studyzh_CN
dc.typeArticlezh_CN


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