title: Delocalizations in sigma-radical cations: the intriguing structures of ionized [n]rotanes.
abstract: Highly symmetric aliphatic hydrocarbons such as D(4h)-[4]rotane do not necessarily have degenerate HOMOs. According to our predictions based on high-level computations, its radical cation should display a highly delocalized D(4h)-symmetric structure, in contrast to its Jahn-Teller distorted cousin, the radical cation of [3]rotane, which exists in two distonic localized forms with C(2v) and C(s) symmetry.
authors.affiliation: Department of Organic Chemistry, Kiev Polytechnic Institute, pr. Pobedy 37, 03056 Kiev, Ukraine. aaf@xtf.ntu-kpi.kiev.ua
authors.forename: Andrey A
authors.initials: AA
authors.lastname: Fokin
authors.forename: Peter R
authors.initials: PR
authors.lastname: Schreiner
authors.forename: Sergei I
authors.initials: SI
authors.lastname: Kozhushkov
authors.forename: Kurt W
authors.initials: KW
authors.lastname: Sattelmeyer
authors.forename: Henry F
authors.initials: HF
authors.lastname: Schaefer
authors.forename: Armin
authors.initials: A
authors.lastname: De Meijere