DFT oligomer approach to vibrational spectra of poly(p-phenylenevinylene)

Kotaro Honda, Yukio Furukawa, Hiroyuki Nishide

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22 Citations (Scopus)

Abstract

Experimental Raman and infrared spectra of poly(p-phenylenevinylene) have been analyzed on the basis of the normal coordinate calculations based on the density functional theory method at the B3LYP/cc-pVDZ level for a model oligomer. Vibrational modes corresponding to optically active modes of an infinite polymer chain have been selected from the calculated results. On the basis of these normal vibrations, the observed vibrational spectra of poly(p-phenylenevinylene) have been explained successfully. The angles between the calculated transition dipole moment vectors and the polymer axis for some infrared bands agree with those derived from observed infrared dichroic spectrum.

Original languageEnglish
Pages (from-to)149-154
Number of pages6
JournalVibrational Spectroscopy
Volume40
Issue number2
DOIs
Publication statusPublished - 2006 Mar 17

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Keywords

  • Density functional theory
  • Infrared spectroscopy
  • Poly(p-phenylenevinylene)
  • Raman spectroscopy

ASJC Scopus subject areas

  • Spectroscopy

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