Band structure of quasi-1-dimensional polycondensed π-systems, 3 energy spectra of anti-aromatic polymers

The band structure of a class of quasi 1-dimensional (1-D) polymers with anti-aromatic structural units — anti-aromatic polymers (AAP) — has been investigated theoretically. The energy gap (EG) of the AAP is significantly smaller compared to the EG of polymers with aromatic building blocks having the same number of π-centers in the elementary units. The influence of the electron correlation in the calculation of the EG is investigated. As with the anti-aromatic molecules the Jahn-Teller distortion influences the geometric configuration of the AAP.