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

被引:7
作者
Zhai, Cuiping [1 ,2 ]
Cui, Fenghua [3 ]
Liu, Xuejun [1 ]
机构
[1] Henan Univ, Inst Fine Chem & Engn, Kaifeng 475004, Henan, Peoples R China
[2] Shandong Univ, Sch Chem & Chem Engn, Jinan 250010, Shandong, Peoples R China
[3] Xinxiang Vocat & Tech Coll, Dept Mat Sci & Engn, Xinxiang 453007, Henan, Peoples R China
关键词
2-Acetylpyridine; Vibrational spectra; Molecular structure; Density functional theory; R(0) STRUCTURAL PARAMETERS; MOLECULAR GEOMETRIES; INFRARED-SPECTRA; RAMAN;
D O I
10.1016/j.saa.2014.06.086
中图分类号
O433 [光谱学];
学科分类号
0703 ; 070302 ;
摘要
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. (C) 2014 Elsevier B.V. All rights
引用
收藏
页码:90 / 95
页数:6
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