Delocalizations in sigma-radical cations: the intriguing structures of ionized [n]rotanes.
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.
Fokin
Andrey A
AA
Department of Organic Chemistry, Kiev Polytechnic Institute, pr. Pobedy 37, 03056 Kiev, Ukraine. aaf@xtf.ntu-kpi.kiev.ua
Schreiner
Peter R
PR
Kozhushkov
Sergei I
SI
Sattelmeyer
Kurt W
KW
Schaefer
Henry F
HF
De Meijere
Armin
A