Tube and cage C(60)H(60): a comparison with C(60)F(60).
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.
Jia
Jianfeng
J
School of Chemistry and Materials Science, Shanxi Normal University, Linfen, China.
Wu
Hai-Shun
HS
Xu
Xiao-Hong
XH
Zhang
Xian-Ming
XM
Jiao
Haijun
H