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Updated: Jul 12, 2026

Raman and IR Spectroelectrochemical Methods as Tools to Analyze Conjugated Organic Compounds
Published on: October 12, 2018
Neutron vibrational spectroscopy gives new insights into the structure of poly(p-phenylene terephthalamide)
M Plazanet1, F Fontaine-Vive, K H Gardner
1Institut Laue Langevin, BP156, 38042 Grenoble Cedex 9, France.
Abstract:
The vibrational spectra of benzanilide and poly(p-phenylene terephthalamide) have been measured using inelastic neutron scattering. These compounds have similar hydrogen-bond networks, which, for poly(p-phenylene terephthalamide), lead to two-dimensional hydrogen-bonded sheets in the crystal. Experimental spectra are compared with solid-state, quantum chemical calculations based on density functional theory (DFT). Such "parameter-free" calculations allow the structure-dynamics relation in this type of compound to be quantified, which is demonstrated here for benzanilide. In the case of poly(p-phenylene terephthalamide), vibrational spectroscopy and DFT calculations help resolve long-standing questions about the packing of hydrogen-bonded sheets in the solid state.
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