两种常用合成抗氧化剂的拉曼光谱研究

发布时间：2018-03-08 13:06

本文选题：拉曼光谱　切入点：BHA　出处：《光谱学与光谱分析》2017年07期 　论文类型：期刊论文

【摘要】：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 000cm~(-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。
[Abstract]:With the development of society, the food industry has been rapid development, with the food safety problems also emerge in an endless stream. Because of the low price of synthetic antioxidants and food preservative effect better, some food producers are often excessive add in food, seriously endanger people's physical and mental health. Therefore, the detection of synthetic antioxidants in food it is very necessary. Butylated hydroxyanisole (BHA) and tert butyl hydroquinone (TBHQ) are two kinds of common synthetic antioxidants. In experiment, respectively. Raman spectroscopy detection of BHA and TBHQ by confocal micro Raman spectroscopy, Raman spectra of the samples obtained. In theory, the application of density functional theory (B3LYP) DFT the three parameter hybrid method and 6-31G (D, P) basis set to optimize the spatial structure and the calculation of Raman spectra, spectral intensity map is given. The theoretical results and experimental results. For comparison, the 50~4 000cm~ (-1) in the range of BHA and TBHQ molecular Raman characteristic is obvious and strong Raman activity, the vibration frequency shows a good agreement between experiment and theory. In addition, BHA and TBHQ are infrared active molecules, belonging to the Raman active vibration modes as well as the frequency spectrum of the corresponding. The results show that the Raman frequency BHA and TBHQ molecular structure characterization of material displacement characteristics, can be used as basis for detecting identification and identification. This study reports the Raman spectrum of antioxidant BHA and TBHQ, and the mechanism of the theory analysis, provide theoretical and experimental basis for the application of pull spectroscopy in food additive field of Manchester.

【作者单位】：长治学院电子信息与物理系;长治学院生物科学与技术系;北京航空航天大学物理科学与核能工程学院;
【基金】：国家自然科学基金项目(21201024) 山西省科技攻关项目(20140311005-3)资助
【分类号】：O657.37;TS202.3

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