符合独立五元环规则的C_(100)(417)Cl_(28)形成机理的密度泛函理论研究

Density Functional Theory Study on the Formation Mechanism of Isolated-Pentagon-Rule C_(100)(417)Cl_(28)

实验上捕获到C_(100)(417)Cl_(28),但其形成机理仍不清楚。本文采用密度泛函理论(DFT)方法研究了生成C_(100)(417)Cl_(28)的反应机理,考虑了可能的经Stone-Wales(SW)转化、直接氯化和来自于骨架转变等反应路径。结果表明:C_(100)(417)Cl_(28)形成的最主要来源是通过C_(102)(603)骨架转变,即经历氯化、C_2失去和SW转变而来。该结果能很好解释实验结果,对富勒烯氯化物的合成提供了理论依据。

A new isolated-pentagon-rule （IPR） C100（417）CI28 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 Cloo（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.