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