Theoretical vibrational spectra of polypyrrole are presented, based on a single-periodic-chain model and harmonic potential in-plane and out-of-plane parameters transferred from the pyrrole molecule. The infrared-absorption intensities were included in the calculations for the first time in polypyrrole. Experimental spectra are analyzed and compared with theoretical ones. Some modes in the experimental spectra indicate the presence of nonplanar conformation. Also, Raman frequencies were compared with experimental ones. Significant effects of electron–phonon coupling are absent.
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Kostić et al. (1995) studied this question.
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