Density of vibrational states in trans-polyene: comparison with the infrared, Raman and neutron spectra of trans-polyacetylene

Hideo Takeuchi, Tsutomu Arakawa, Yukio Furukawa, Iseei Harada, Hideki Shirakawa

Research output: Contribution to journalArticle

47 Citations (Scopus)

Abstract

The density of states has been calculated for the in-plane and out-of-plane vibrations in the infinite trans polyene chains. Comparison of the density of states spectra with the IR and Raman spectra of trans-polyacetylenes, (CH)x, (13CH)x and (CD)x, shows that most of the weak bands as well as the strong bands arise from the trans polyene segments in the polymer films. The IR bands newly assigned to the trans segments include the 740 cm-1 band, which was previously assigned to remnant cis CC bonds. The IR spectra of (13CH)x and (CD)x clearly indicate that the amount of remnant cis bonds in thermally isomerized trans films is much smaller than that proposed previously. The hydrogen-amplitude-weighted density of states calculated for the infinite polyene chain also shows satisfactory agreement with a neutron inelastic scattering spectrum of trans-(CH)x.

Original languageEnglish
Pages (from-to)179-193
Number of pages15
JournalJournal of Molecular Structure
Volume158
Issue numberC
DOIs
Publication statusPublished - 1987 May

ASJC Scopus subject areas

  • Analytical Chemistry
  • Spectroscopy
  • Organic Chemistry
  • Inorganic Chemistry

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