The electronic structure of the benzene molecule

摘要: The Kekule description of benzene as a mixture the two structures and was given firm foundation in quantum theory ‘resonance hybrid’ (see, for example, ref. 1). As molecular orbital (MO) developed, it felt that aromatic character explained more naturally terms delocalized orbitais. view electrons provide essentially correct this type system appears to be accepted at all levels2; however, we present here theoretical evidence which challenges view. We show π-electrons are almost certainly localized characteristic properties such arise from mode spin coupling.