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通过实验检测获得了甲酸、乙酸、丙酸、丁酸四种一元酸的拉曼光谱。应用密度泛函理论对四种酸分子进行了模拟计算,计算结果与实验拉曼光谱吻合度较高,分别对四种酸的特征振动峰进行了详细的分析和振动归属。研究结果表明,甲酸的拉曼光谱与其他三种酸差异较大;乙酸、丙酸和丁酸的拉曼光谱具有一定的相似性,但主强峰位置和次强峰的强度存在着明显的差异。应用拉曼光谱技术实现了对这四种一元酸的快速鉴定与分析。
The Raman spectra of four kinds of monobasic acids, formic acid, acetic acid, propionic acid and butyric acid were obtained by experiments. The four kinds of acid molecules were calculated by using density functional theory. The calculated results were in good agreement with the experimental Raman spectra. The characteristic vibration peaks of the four acids were analyzed and their vibration assignments were analyzed in detail. The results show that the Raman spectrum of formic acid is quite different from the other three acids. The Raman spectra of acetic acid, propionic acid and butyric acid have some similarities, but there are obvious differences difference. The rapid identification and analysis of these four monobasic acids were achieved by Raman spectroscopy.