Connors, Robert E.
Polarized infrared spectrophotometry of acenaphthene and acenaphthene-d10 in stretched polyethylene sheets was used to assign symmetry to vibrational normal modes. B3LYP/6-31G(d) DFT calculations were employed to assist in assignments. Three different ways of calculating orientation factors are described. The resulting symmetry assignments are compared to DFT data and literature values. The methods work fairly well for acenaphthene but significantly less so for the deuterated compound due to its uniformly weaker absorptions in the IR region.
Worcester Polytechnic Institute
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Chemistry and Biochemistry