A combined experimental and theoretical study on vibrational spectra of 2-acetylpyridine

•2-Acetylpyridine is an important food additive and a flavoring substance.•Vibrational spectra of 2-acetylpyridine have been determined and assigned for the observed bands.•The cis conformer of 2-acetylpyridine is most stable according to DFT calculations.

The molecular geometries, FT-IR and Raman spectra of 2-acetylpyridine were studied using Density functional theory (DFT-B3LYP) with the large basis sets. Theoretical calculations indicate the cis conformer of 2-acetylpyridine is most stable though this conformation was seldom found in the crystal structures of coordinated compounds. Based on the stable conformer, comprehensive assignments of the experimental bands were made. The observed and calculated positions are found to be in good agreement with an average deviation of <4 cm−1. The assignments provide valuable information for the fingerprint and identification of 2-acetylpyridine.

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