%0 Journal Article
%A Wang, Chun-Ru
%A Shi, Zhi-Qiang
%A Wan, Li-Jun
%A Lu, Xin
%A Dunsch, Lothar
%A Shu, Chun-Ying
%A Tang, Ya-Lin
%A Shinohara, Hisanori
%D 2006
%T C64H4: Production, Isolation, and Structural Characterizations
of a Stable Unconventional Fulleride
%U https://acs.figshare.com/articles/journal_contribution/C_sub_64_sub_H_sub_4_sub_Production_Isolation_and_Structural_Characterizations_of_a_Stable_Unconventional_Fulleride/3221113
%R 10.1021/ja0567844.s001
%2 https://ndownloader.figshare.com/files/5055040
%K IPR
%K spectrometry
%K UV
%K sp 3 tetrahedral angle
%K sp 2 bond strains
%K Ab initio calculations
%K C 64 H 4
%K site
%K Stable Unconventional Fulleride Unconventional fullerenes
%K 13 C NMR
%K IR
%K Kr ätschmer method
%K C 60
%X Unconventional fullerenes are those smaller than C60 or those intermediate between C60 and
C70, 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 C64H4
by introducing methane in the fullerene productions with the normal Krätschmer−Huffman method. We
also applied various spectroscopic measurements such as mass spectrometry, 13C 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
C64H4. Four hydrogen atoms are added to the carbons at vertexes of fused pentagons to allow the bond
angles at these sites close to the sp3 tetrahedral angle, which essentially release the sp2 bond strains on
the abutting-pentagon sites of C64. Ab initio calculations were performed to explore the electronic property
and simulate the 13C NMR and IR spectra of this fulleride, which reproduced well the experimental results
and confirmed the structural assignment of the C64H4.
%I ACS Publications