The problem of embedding of several monomeric units (benzene, thiophene, isothianaphthene) into linear oligoenes or into a polymer built up by the same units is discussed. Using a simple model Hamiltonian, we evaluate the geometry (bond lengths) and electronic structure (energy gaps) of conjugated oligomers containing up to 200 atoms. Special attention is paid to end effects. The quinoid-aromatic transition and the conjugation interruption due to embedded defects is studied in some detail.
ASJC Scopus subject areas
- Applied Mathematics