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

研究成果: Article

22 引用 (Scopus)

抄録

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.

元の言語English
ページ(範囲)149-154
ページ数6
ジャーナルVibrational Spectroscopy
40
発行部数2
DOI
出版物ステータスPublished - 2006 3 17

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Vibrational spectra
Oligomers
Discrete Fourier transforms
Infrared radiation
Polymers
Dipole moment
Density functional theory
poly(4-phenylenevinylene)

ASJC Scopus subject areas

  • Analytical Chemistry
  • Spectroscopy

これを引用

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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.",
keywords = "Density functional theory, Infrared spectroscopy, Poly(p-phenylenevinylene), Raman spectroscopy",
author = "Kotaro Honda and Yukio Furukawa and Hiroyuki Nishide",
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AU - Honda, Kotaro

AU - Furukawa, Yukio

AU - Nishide, Hiroyuki

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N2 - 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.

AB - 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.

KW - Density functional theory

KW - Infrared spectroscopy

KW - Poly(p-phenylenevinylene)

KW - Raman spectroscopy

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