title: Localized and delocalized perfluorosemibullvalenes.
abstract: On the basis of the experimental Gibbs free-energy barrier of the degenerate Cope arrangement in semibullvalene, B3P86 shows the best agreement, while B3LYP and MP2 underestimate and CCSD(T) overestimates the barrier. The substituent effect proposal by Hoffmann has been verified. In contrast to semibullvalenes with either localized energy-minimum structures or delocalized transition-state structures, perfluorosemibullvalene has both localized and delocalized energy-minimum structures that are very close in energy.
authors.affiliation: Department of Chemistry, Shanxi Normal University, Linfen, 041004, China. wush@dns.sxnu.edu.cn
authors.forename: Hai-Shun
authors.initials: HS
authors.lastname: Wu
authors.forename: Jianfeng
authors.initials: J
authors.lastname: Jia
authors.forename: Haijun
authors.initials: H
authors.lastname: Jiao
mesh_terms: D020029:Base Pairing; D002244:Carbon / Q000737:chemistry*; D002625:Chemistry, Organic / Q000379:methods*; D005466:Fluorocarbons / Q000737:chemistry*; D006860:Hydrogen Bonding; D008956:Models, Chemical; D008958:Models, Molecular; D008968:Molecular Conformation; D011083:Polycyclic Compounds / Q000737:chemistry*; D012984:Software; D013329:Structure-Activity Relationship; D013816:Thermodynamics; D013941:Thymine / Q000737:chemistry
chemical_list: D005466:Fluorocarbons; D011083:Polycyclic Compounds; D002244:Carbon; D013941:Thymine