The [13]annulene cation is a stable Möbius annulene cation.
The isomers of the [n]annulene cation series (n = 13, 17, and 21) were systematically scrutinized by DFT, SCS-MP2, and coupled-cluster methods. Only in the case of the [13]annulene cation the global minimum is clearly a Mobius structure. According to our theoretical predictions, the [13]annulene cation should also be kinetically stable. Thus, the [13]annulene cation is the most promising candidate for the synthesis of a parent Mobius aromatic system among the neutral and cationic annulenes.
Otto-Diels-Institute of Organic Chemistry, Christian-Albrechts-University Kiel, 24098 Kiel, Germany.
Eva-Katrin
EK
Mucke
Felix
F
Köhler
Rainer
R
Herges