Vibrational Spectra of Trioxane and Trioxane-d6

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Abstract
The infrared spectra of trioxane and trioxane-d6 have been measured in the region from 4000 to 300 cm−1 on the gaseous, solution, liquid, and solid samples. Polarized spectra have been taken on the oriented thin layer of crystal grown between NaCl or KBr plates. Group-theoretical analyses were made for a free molecule (point group C3v) and the crystal (site group C3 and space group R3c—C3v6). The symmetry species of the observed bands were determined on the basis of the polarized spectra of the crystal. The normal vibrations of a free molecule were calculated according to Wilson's GF matrix method by use of the Urey—Bradley potential field. The observed bands have been interpreted reasonably based on the calculated results. The band shapes of the gaseous spectra were found to be consistent with the dichroism of the polarized spectra of the crystal by taking into account the Coriolis interactions.

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