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

作者：Fokin AA^*; Schreiner PR; Kozhushkov SI; Sattelmeyer KW; Schaefer HF; de Meijere A

来源：Organic Letters, 2003, 5(5): 697-700.

DOI：10.1021/ol027479f

[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.

• 出版日期2003-3-6