Theoretical calculation (DFT), Raman and surface-enhanced Raman scattering (SERS) study of ponceau 4R.
Theoretical calculation (DFT), Raman and surface-enhanced Raman scattering (SERS) study of ponceau 4R.
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DOI：
10.1016/j.saa.2012.06.055
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发表时间：
2012-10
期刊：
影响因子：
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通讯作者：
Yunfei Xie;Yan Li;Yingying Sun;Heya Wang;H. Qian;Weirong Yao
中科院分区：
文献类型：
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作者：
Yunfei Xie;Yan Li;Yingying Sun;Heya Wang;H. Qian;Weirong Yao
Ponceau 4R 在许多不同的产品中用作着色剂，例如食品、饮料、药品、化妆品和烟草。然而，丽春红4R在高剂量下也表现出致癌、致畸和致突变行为。在这项工作中，标准拉曼、理论拉曼和表面增强拉曼散射 (SERS) 光谱已用于研究丽春红 4R。更具体地说，密度泛函理论 (DFT) 计算已用于计算丽春红 4R 在 B3LYP/6-31G(d) 水平上的优化拉曼光谱。这使得人们更好地了解这种染料的优化几何形状和振动频率。此外，还对丽春红4R的实验光谱与理论光谱进行了比较；达成了良好的协议。最后表明，使用SERS对丽春红4R溶液的检测限可低至5μg/mL。这是通过在金纳米颗粒基底上对丽春红 4R 进行 SERS 测量来实现的。选择1030、1236、1356和1502cm−1处的SERS峰作为半定量分析的指标，表明SERS技术为丽春红4R的检测提供了一种有用的超灵敏方法。
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 shown that using SERS the detection limit of the ponceau 4R solution can be as low as 5μg/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 1502cm−1were chosen as index for semi-quantitative analysis, showing that the SERS technique provided a useful ultrasensitive method for the detection of ponceau 4R.