TY - JOUR
T1 - DFT oligomer approach to vibrational spectra of poly(p-phenylenevinylene)
AU - Honda, Kotaro
AU - Furukawa, Yukio
AU - Nishide, Hiroyuki
N1 - Funding Information:
This work was supported in part by the Grant-in-Aid for Scientific Research (A) (No. 16205004) and the 21COE “Practical Nano-Chemistry” from the Ministry of Education, Culture, Sports, Science, and Technology
PY - 2006/3/17
Y1 - 2006/3/17
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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U2 - 10.1016/j.vibspec.2005.03.007
DO - 10.1016/j.vibspec.2005.03.007
M3 - Article
AN - SCOPUS:33644661404
VL - 40
SP - 149
EP - 154
JO - Vibrational Spectroscopy
JF - Vibrational Spectroscopy
SN - 0924-2031
IS - 2
ER -