Acta Phys. -Chim. Sin. ›› 2018, Vol. 34 ›› Issue (3): 256-262.doi: 10.3866/PKU.WHXB201708071

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Density Functional Theory Study on the Formation Mechanism of Isolated-Pentagon-Rule C100(417)Cl28

Fanhua YIN,Kai TAN*()   

  • Received:2017-06-28 Published:2017-12-18
  • Contact: Kai TAN
  • Supported by:
    the National Natural Science Foundation of China(21573182)


A new isolated-pentagon-rule (IPR) C100(417)Cl28 has been captured, but its formation mechanism is still unclear. Herein we have used density functional theory (DFT) to study the possible reaction pathways, including Stone-Wales (SW) transformation, direct chlorination, and skeletal transformation for C100(417). The calculated results show that the major source of C100(417) is the skeletal transformation of C102(603), including chloride formation, C2 elimination, and SW transformation. The results satisfactorily explained the experimental observations, and provide useful guidance for the synthesis of fullerene chlorides.

Key words: Density functional theory, Fullerene chloride, Skeletal transformation


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