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

46 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
Externally publishedYes

Fingerprint

Polyacetylenes
Polyenes
polyacetylene
neutron spectra
Neutrons
vibrational states
infrared spectra
Raman spectra
Infrared radiation
Inelastic neutron scattering
methylidyne
Vibration
Polymer films
Raman scattering
Hydrogen
Polymers
inelastic scattering
neutron scattering
vibration
polymers

ASJC Scopus subject areas

  • Structural Biology
  • Organic Chemistry
  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Materials Science (miscellaneous)
  • Atomic and Molecular Physics, and Optics

Cite this

Density of vibrational states in trans-polyene : comparison with the infrared, Raman and neutron spectra of trans-polyacetylene. / Takeuchi, Hideo; Arakawa, Tsutomu; Furukawa, Yukio; Harada, Iseei; Shirakawa, Hideki.

In: Journal of Molecular Structure, Vol. 158, No. C, 1987, p. 179-193.

Research output: Contribution to journalArticle

Takeuchi, Hideo ; Arakawa, Tsutomu ; Furukawa, Yukio ; Harada, Iseei ; Shirakawa, Hideki. / Density of vibrational states in trans-polyene : comparison with the infrared, Raman and neutron spectra of trans-polyacetylene. In: Journal of Molecular Structure. 1987 ; Vol. 158, No. C. pp. 179-193.
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AU - Harada, Iseei

AU - Shirakawa, Hideki

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