title: C64H4: production, isolation, and structural characterizations of a stable unconventional fulleride.
abstract: Unconventional fullerenes are those smaller than C(60) or those intermediate between C(60) and C(70), which are not stable in structure as none of the unconventional fullerene isomers satisfying the "isolated-pentagon-rule" (IPR). Below we report the synthesis of a stable unconventional fullerene derivative C(64)H(4) by introducing methane in the fullerene productions with the normal Krätschmer-Huffman method. We also applied various spectroscopic measurements such as mass spectrometry, (13)C NMR, IR, UV-vis absorption spectrometry, etc. to characterize the structural and electronic properties of this molecule, revealing an unprecedented fullerene cage with a triplet of directly fused pentagons in the framework of C(64)H(4). Four hydrogen atoms are added to the carbons at vertexes of fused pentagons to allow the bond angles at these sites close to the sp(3) tetrahedral angle, which essentially release the sp(2) bond strains on the abutting-pentagon sites of C(64). Ab initio calculations were performed to explore the electronic property and simulate the (13)C NMR and IR spectra of this fulleride, which reproduced well the experimental results and confirmed the structural assignment of the C(64)H(4).
authors.affiliation: Contribution from the Beijing National Laboratory for Molecular Sciences, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100080, China. cwang@iccas.ac.cn
authors.forename: Chun-Ru
authors.initials: CR
authors.lastname: Wang
authors.forename: Zhi-Qiang
authors.initials: ZQ
authors.lastname: Shi
authors.forename: Li-Jun
authors.initials: LJ
authors.lastname: Wan
authors.forename: Xin
authors.initials: X
authors.lastname: Lu
authors.forename: Lothar
authors.initials: L
authors.lastname: Dunsch
authors.forename: Chun-Ying
authors.initials: CY
authors.lastname: Shu
authors.forename: Ya-Lin
authors.initials: YL
authors.lastname: Tang
authors.forename: Hisanori
authors.initials: H
authors.lastname: Shinohara