A simple method for estimating the superaromatic stabilization energy of a super-ring molecule.
A simple graph-theoretical method is proposed for readily estimating the degree of extra stabilization due to macrocyclic conjugation (superaromaticity). This method is based theoretically on the concept of circuit resonance energy previously defined for cyclic pi systems. We confirmed that kekulene and related super-ring molecules are essentially nonsuperaromatic, with very small superaromatic stabilization energies.
Aihara
Jun-Ichi
J
Department of Chemistry, Faculty of Science, Shizuoka University, Oya, Shizuoka 422-8529, Japan.