Citation: YIN Fanhua, TAN Kai. Density Functional Theory Study on the Formation Mechanism of Isolated-Pentagon-Rule C₁₀₀(417)Cl₂₈[J]. Acta Physico-Chimica Sinica, ;2018, 34(3): 256-262. doi: 10.3866/PKU.WHXB201708071 shu

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

YIN Fanhua ,
TAN Kai ^,

Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, Fujian Province, P. R. China

Corresponding author: TAN Kai, ktan@xmu.edu.cn
Received Date: 28 June 2017
Revised Date: 31 July 2017
Accepted Date: 4 August 2017
Available Online: 7 March 2017
Fund Project: the National Natural Science Foundation of China 21573182The project was 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.
- Density functional theory,
- Fullerene chloride,
- Skeletal transformation
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Density Functional Theory Study on the Formation Mechanism of Isolated-Pentagon-Rule C100(417)Cl28

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