Far Infrared Spectra and the Calculation of Lattice Vibrations of Benzoic Acid

概要

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Polarized far infrared spectra from 400 to 30 cm−1 of benzoic acid single crystals have been measured. Three bands polarized parallel to the C2s screw axis b were observed at 104, 86, and 62 cm−1, and three bands polarized parallel to the a-axis at 106, 76, and 65 cm−1. The lattice vibrations of benzoic acid have been calculated assuming the rigidity of the molecule during the lattice vibrations and applying a simple force field. The bands at 104, 86, and 62 cm−1 were assigned to the rotational vibrations of Au symmetry species: the O–H···O stretching, the ring torsional and the O–H···O out-of-plane bending modes, respectively, and the bands at 106, 76, and 65 cm−1to those of Bu symmetry species. The force constant K(O···H) related to the hydrogen bonds in the cyclic dimer was calculated to be 0.35 mdyn/Å.
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