Embedded units in conjugated polymers

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7 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)313-327
Number of pages15
JournalJournal of Mathematical Chemistry
Volume10
Issue number1
DOIs
Publication statusPublished - Dec 1 1992

ASJC Scopus subject areas

  • Chemistry(all)
  • Applied Mathematics

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