符合独立五元环规则的C100(417)Cl28形成机理的密度泛函理论研究

摘要

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 C1o0(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.%实验上捕获到C100(417)Cl28,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C100(417)Cl28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:C100(417)Cl28形成的最主要来源是通过C102(603)骨架转变,即经历氯化、C2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.