A combined experimental and theoretical study on vibrational spectra of 2-acetylpyridine
Cuiping Zhai1, Fenghua Cui2, Xuejun Liu3
1Institute of Fine Chemical and Engineering, Henan University, Kaifeng 475004, Henan, China; School of Chemistry and Chemical Engineering, Shandong University, Jinan 250010, Shandong, China.
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.
More Related Videos
12:08Catalytic Reactions at Amine-Stabilized and Ligand-Free Platinum Nanoparticles Supported on Titania During Hydrogenation of Alkenes and Aldehydes
Published on: June 24, 2022
10:03Proton Transfer and Protein Conformation Dynamics in Photosensitive Proteins by Time-resolved Step-scan Fourier-transform Infrared Spectroscopy
Published on: June 27, 2014
Related Concept Videos
IR Spectrum Peak Splitting: Symmetric vs Asymmetric Vibrations
IR and UV–Vis Spectroscopy of Aldehydes and Ketones
Spectroscopy of Carboxylic Acid Derivatives
IR Spectroscopy: Molecular Vibration Overview
Stretching vibrations are vibrational motions that occur along the bond line, changing the bond length or distance between two bonded atoms. They are further distinguished as symmetric or asymmetric. In symmetric stretching, the...
IR and UV–Vis Spectroscopy of Carboxylic Acids
However, the stretching absorptions for the C=O bond vary depending on the structure of carboxylic acids. The C=O bond of the free carboxylic acids shows a higher stretching frequency, 1760 cm−1, while H-bonded carboxylic acids (dimers) exhibit stretching absorptions at a lower frequency,...
Molecular Spectroscopy: Absorption and Emission
