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  • 1
    Electronic Resource
    Electronic Resource
    Springer
    Journal of mathematical chemistry 10 (1992), S. 313-327 
    ISSN: 1572-8897
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology , Mathematics
    Notes: Abstract 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.
    Type of Medium: Electronic Resource
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