随着社会的不断进步, 食品工业得到快速发展, 随之食品安全问题也层出不穷。 由于合成抗氧化剂价格较低且对食品有较好的防腐保鲜作用, 常被一些食品生产商过量添加在食品中, 严重危及人们身心健康。 因而, 对于食品中合成抗氧化剂的检测研究是十分必要的。 丁基羟基茴香醚(BHA)和叔丁基对苯二酚(TBHQ)是两种常见的合成抗氧化剂。 实验上, 利用共聚焦显微拉曼光谱仪分别对BHA和TBHQ进行拉曼光谱检测, 获得样品的拉曼散射谱。 理论上, 应用密度泛函理论DFT(B3LYP)的三参数混合方法及6-31G(d, p)基组对其进行空间结构优化并计算其拉曼光谱, 给出了光谱强度图。 将理论结果与实验结果进行对比发现, 在50～4 000 cm-1范围内BHA及TBHQ分子拉曼特征明显且拉曼活性较强, 其振动频率在实验上和理论上显示出较好的一致性。 另外, 给出了BHA和TBHQ分子的红外活性、 拉曼活性以及各频率谱线对应的振动模式归属。 结果表明, BHA和TBHQ分子的拉曼频移表征物质的特征结构, 可以作为鉴定和识别的检测依据。 该研究报道了抗氧化剂BHA和TBHQ的拉曼光谱, 并对其理论机制进行分析, 为拉曼光谱技术应用于食品添加剂研究领域提供了理论和实验依据。

With the continuous progress of society, the food industry has been developing rapidly. At the same time, food safety issues also emerge in endlessly. Due to the low price and good effect on the preservation of food, synthetic antioxidants are often excessively added in food by some food producers, which endangers people’s physical and mental health seriously. Therefore, the detection of synthetic antioxidants in food is very necessary. Butylated hydroxyanisole (BHA) and tertiary butyl hydroquinone (TBHQ) are two common synthetic antioxidants. In the experiment, the Raman spectra of BHA and TBHQ were detected by using Confocal Microprobe Raman Spectroscopy and the Raman scattering spectra of the samples were obtained. In theory, the molecular structures were optimized and the Raman spectra of these samples were calculated by using Density Functional Theory(B3LYP) and 6-31G(d, p) basis set, and the intensity spectral was also obtained. By comparing the theoretical spectra with the experimental spectra, Raman characteristics of BHA and TBHQ were obvious with intensive Raman activities, the vibration frequencies showed a good agreement between experimental and theoretical results. In addition, the infrared activity and Raman activity of BHA and TBHQ molecules and the corresponding vibrational modes of each frequency spectrum were assigned. The results showed that the vibrational frequencies are the characteristic structure of the material, which can be used as the basis for identification and identification. The Raman spectra of BHA and TBHQ were discussed in the paper, and the theoretical mechanisms were analyzed, which provided theoretical and experimental basis for the application of Raman spectroscopy in the field of food additives detection. The study provides a theoretical and experimental basis for the application of Raman spectroscopy in the field of food additives detection.