Zhai Cuiping, Cui Fenghua, Liu Xuejun
Institute of Fine Chemical and Engineering, Henan University, Kaifeng 475004, Henan, China; School of Chemistry and Chemical Engineering, Shandong University, Jinan 250010, Shandong, China.
Department of Materials Science and Engineering, Xinxiang Vocational and Technical College, Xinxiang 453007, Henan, China.
Spectrochim Acta A Mol Biomol Spectrosc. 2015 Jan 5;134:90-5. doi: 10.1016/j.saa.2014.06.086. Epub 2014 Jun 24.
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.
使用密度泛函理论（DFT-B3LYP）和大基组研究了2-乙酰基吡啶的分子几何结构、傅里叶变换红外光谱（FT-IR）和拉曼光谱。理论计算表明，2-乙酰基吡啶的顺式构象最稳定，尽管这种构象在配位化合物的晶体结构中很少见。基于稳定构象，对实验谱带进行了全面归属。观察到的和计算出的位置平均偏差<4 cm(-1)，两者吻合良好。这些归属为2-乙酰基吡啶的指纹识别提供了有价值的信息。
