光散射学报, 2014, 26 (3): 282, 网络出版: 2014-10-23
4-乙酰基吡啶红外和拉曼光谱的密度泛函理论研究
Density Functional Theory Studies on FT-IR and Raman Spectra of 4-Acetylpyridine
4-乙酰基吡啶 振动归属 红外光谱 拉曼光谱 密度泛函理论 4-Acetylpyridine vibrational assignment infrared spectrum raman spectrum density functional theory
摘要
4-乙酰基吡啶是一种重要的添加剂和医药中间体。在室温条件下使用液膜法测定了4-乙酰基吡啶的红外光谱和拉曼光谱, 结合密度泛函理论在高水平基组条件下计算得到的稳定构型、振动频率和各谱带的势能分布, 对观测到的谱带做出了全面指认和详细分析, 为该类化合物的实验鉴别提供了理论依据。
Abstract
4-Acetylpyridine is an important additive and medical intermediate. In this paper, the infrared and Raman spectra of 4-acetylpyridine were experimentally determined at room temperature using liquid film method. The stable geometry, vibrational frequencies and potential energy distribution (PED) were calculated by density functional theory (DFT). Detailed assignments of the observed bands were also made, and the obtained results can be used in the fingerprint of the related compounds.
崔风华, 平若璞, 轩小朋. 4-乙酰基吡啶红外和拉曼光谱的密度泛函理论研究[J]. 光散射学报, 2014, 26(3): 282. CUI Feng-hua, PING Ruo-pu, XUAN Xiao-peng. Density Functional Theory Studies on FT-IR and Raman Spectra of 4-Acetylpyridine[J]. The Journal of Light Scattering, 2014, 26(3): 282.
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