胭脂红理论计算拉曼、普通拉曼及表面增强拉曼光谱的研究
首发时间:2012-08-01
摘要:胭脂红是一种被广泛使用在诸如食品、饮料、医药、化妆品和烟草行业的着色剂,然而过量使用胭脂红则可能会有致癌、致畸及致突变的风险。本文针对胭脂红的理论计算拉曼、普通拉曼以及表面增强拉曼光谱(SERS)进行了研究。理论计算拉曼采用密度泛函理论(DFT)在B3LYP/6-311G(dp)水平上对胭脂红分子进行了构型优化,胭脂红的实验拉曼光谱与理论计算拉曼对比具有很好的对应性。采用金纳米颗粒作为SERS基底,对不同浓度的胭脂红进行了SERS检测,胭脂红溶液的检测限可达到5微克/毫升。实验结果显示,SERS光谱是一种高灵敏度和高选择性的检测胭脂红的方法。
关键词: 物理化学 表面增强拉曼光谱(SERS) 密度泛函理论(DFT) 胭脂红 检测
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Theoretical calculation (DFT), Raman and surface-enhanced Raman scattering (SERS) study of Ponceau 4R
Abstract:Ponceau 4R is used as a coloring agent in many different products, such as food, drinks, medicines, cosmetics and tobacco. However, ponceau 4R also shows carcinogenic, teratogenic and mutagenic behavior in high doses. In this work, standard Raman, theoretical Raman and surface-enhanced Raman scattering (SERS) spectra have been used to investigate ponceau 4R. More specifically, density functional theory (DFT) calculations have been used to calculate the optimized Raman spectrum of ponceau 4R at the B3LYP/6-31G(d) level. This has provided a better understanding of the optimized geometry and vibrational frequencies of this dye. In addition, the experimental spectrum of ponceau 4R has been compared with the theoretical spectrum; good agreement was obtained. Finally, it has been shown that using SERS the detection limit of the ponceau 4R solution can be as low as 5 μg/mL. This has been achieved by SERS measurements of ponceau 4R on a substrate of gold nanoparticles. The SERS peaks at 1030, 1236, 1356 and 1502 cm-1 were chosen as index for semi-quantitative analysis, showing that the SERS technique provided a useful ultrasensitive method for the detection of ponceau 4R.
Keywords: Physical chemistry Surface-enhanced Raman scattering (SERS) Density functional theory (DFT) Carmine Gold nanoparticles
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胭脂红理论计算拉曼、普通拉曼及表面增强拉曼光谱的研究
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