Skeletal Transformation of a Classical Fullerene C88into a Nonclassical Fullerene Chloride C84Cl30Bearing Quaternary Sequentially Fused Pentagons.
A classical fullerene is composed of hexagons and pentagons only, and its stability is generally determined by the Isolated-Pentagon-Rule (IPR). Herein, high-temperature chlorination of a mixture containing a classical IPR-obeying fullerene C88resulted in isolation and X-ray crystallographic characterization of non-IPR, nonclassical (NC) fullerene chloride C84(NC2)Cl30(1) containing two heptagons. The carbon cage in C84(NC2)Cl30contains 14 pentagons, 12 of which form two pairs of fused pentagons and two groups of quaternary sequentially fused pentagons, which have never been observed in reported carbon cages. All 30 Cl atoms form an unprecedented single chain of ortho attachments on the C84cage. A reconstruction of the pathway of the chlorination-promoted skeletal transformation revealed that the previously unknown IPR isomer C88(3) is converted into 1 by two losses of C2fragments followed by two Stone-Wales rearrangements, resulting in the formation of very stable chloride with rather short C-Cl bonds.
Hefei National Laboratory for Physical Sciences at Microscale, Key Laboratory of Materials for Energy Conversion, Chinese Academy of Sciences, Department of Materials Science and Engineering, Synergetic Innovation Center of Quantum Information & Quantum Physics, University of Science and Technology of China (USTC) , Hefei 230026, China.
Fei
F
Jin
Hefei National Laboratory for Physical Sciences at Microscale, Key Laboratory of Materials for Energy Conversion, Chinese Academy of Sciences, Department of Materials Science and Engineering, Synergetic Innovation Center of Quantum Information & Quantum Physics, University of Science and Technology of China (USTC) , Hefei 230026, China.
Shangfeng
0000-0002-6931-9613
S
Yang
Institute of Chemistry, Humboldt University Berlin Brook-Taylor-Straße 2, 12489 Berlin, Germany.
Erhard
0000-0002-5300-3905
E
Kemnitz
Department of Chemistry, Moscow State University , 119991 Moscow, Leninskie gory, Russia.
Sergey I
0000-0003-1663-0341
SI
Troyanov