Interpretation of the Raman spectra of polyisothianaphthene: Is the structure aromatic or quinonoid?

L. Cuff, M. Kertesz, J. Geisselbrecht, J. Kürti, H. Kuzmany

Research output: Contribution to journalArticle

16 Citations (Scopus)

Abstract

The interpretation of the Raman spectrum of undoped polyisothianaphtene (PITN) is used to elucidate the preference of the aromatic (A) vs. quinonoid (Q) form. Calculated spectra are built from the scaled quantum mechanical oligomer force field (SQMOFF) method, which is based on the ab initio force constants of an oligomer, and are empirically scaled to produce good agreement for thiophene. Then the polymer spectra are predicted without any new parameters. Data are used to interpret in situ Raman measurements on PITN in various oxidation states. The results are consistent with a quinonoid gound state for PITN, in agreement with theoretical and NMR results.

Original languageEnglish
Pages (from-to)564-569
Number of pages6
JournalSynthetic Metals
Volume55
Issue number1
DOIs
Publication statusPublished - Mar 15 1993

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering
  • Metals and Alloys
  • Materials Chemistry

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