title: A combined experimental and theoretical study on vibrational spectra of 2-acetylpyridine.
abstract: 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.
authors.affiliation: Institute of Fine Chemical and Engineering, Henan University, Kaifeng 475004, Henan, China; School of Chemistry and Chemical Engineering, Shandong University, Jinan 250010, Shandong, China. Electronic address: zhaicuiping@henu.edu.cn.
authors.forename: Cuiping
authors.initials: C
authors.lastname: Zhai
authors.affiliation: Department of Materials Science and Engineering, Xinxiang Vocational and Technical College, Xinxiang 453007, Henan, China.
authors.forename: Fenghua
authors.initials: F
authors.lastname: Cui
authors.affiliation: Institute of Fine Chemical and Engineering, Henan University, Kaifeng 475004, Henan, China.
authors.forename: Xuejun
authors.initials: X
authors.lastname: Liu
mesh_terms: D008958:Models, Molecular; D008968:Molecular Conformation; D011725:Pyridines / Q000737:chemistry*; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman
chemical_list: D011725:Pyridines; C543930:2-acetylpyridine
keywords: 2-Acetylpyridine; Density functional theory; Molecular structure; Vibrational spectra