物理化学学报2018，Vol.34Issue(3)：256-262,7.DOI:10.3866/PKU.WHXB201708071
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
Density Functional Theory Study on the Formation Mechanism of Isolated-Pentagon-Rule C100(417)Cl28
摘要
Abstract
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.关键词
密度泛函理论/富勒烯氯化物/骨架转变Key words
Density functional theory/Fullerene chloride/Skeletal transformation分类
化学化工引用本文复制引用
尹凡华,谭凯..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[J].物理化学学报,2018,34(3):256-262,7.基金项目
The project was supported by the National Natural Science Foundation of China (21573182).国家自然科学基金(21573182)资助项目 （21573182）
