Delocalizations in sigma-radical cations: The intriguing structures of ionized [n]rotanes

ISSN
1523-7060
Date Issued
2003
Author(s)
Fokin, Andrey A.
Schreiner, Peter R.
Sattelmeyer, K. W.
Schaefer, H. F.
DOI
10.1021/ol027479f
Abstract
[GRAPHICS] 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.