Structure and energy spectra of molecules containing anti-aromatic ring systems. Part 2. Energy spectra and stabilization of systems containing the anti-aromatic cycloheptatrienide anion

Abstract

The energy spectra and structure of the cycloheptatrienide anion (CHA), annelated CHAS and pyridinium substituted CHAS have been investigated. The band gap of a model polymer with anti-aromatic CHA building blocks is substantially smaller than that of the analogues containing the aromatic cycloheptatrienyl cation.