Tube and cage C(60)H(60): a comparison with C(60)F(60).
Tube and cage C(60)H(60): a comparison with C(60)F(60).
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DOI：
10.1021/ol8008649
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发表时间：
2008-05
期刊：
影响因子：
5.2
通讯作者：
J. Jia;Hai Wu;Xiao-hong Xu;Xian‐Ming Zhang;H. Jiao
中科院分区：
文献类型：
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作者：
J. Jia;Hai Wu;Xiao-hong Xu;Xian‐Ming Zhang;H. Jiao
具有熔融五元环的管C(60)H(60)(5)比具有分离五元环的笼状异构体(1)更稳定。在结构5中引入末端C-H键进一步稳定，但最稳定的带有四个末端C-H键的管状结构(7)比最稳定的带有十个末端C-H键的笼状结构(3)的能量高74.2 kcal/mol。对C(60)H（60）和C(60)F（60）进行了全面比较。
Tube C(60)H(60) (5) with fused five-membered rings is more stable than the cage isomer (1) with isolated five-membered rings. Introduction of endo C-H bonds into structure 5 results in further stabilization, but the most stable tube structure with four endo C-H bonds (7) is higher in energy than the most stable cage structure with ten endo C-H bonds (3) by 74.2 kcal/mol. A comprehensive comparison of C(60)H(60) with C(60)F(60) has been made.