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题名: Theoretical calculation (DFT), Raman and surface-enhanced Raman scattering (SERS) study of ponceau 4R
作者: Xie YF ; Li Y ; Sun YY ; Wang HY ; Qian H ; Yao WR
刊名: SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
出版日期: 2012
卷号: 96, 页码:600-604
关键词: FOOD DYES ; DRINKS ; CHROMATOGRAPHY ; ADSORPTION ; COLORANTS ; FILMS ; RED
通讯作者: Yao WR
中文摘要: 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 5 mu g/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. Crown Copyright (C) 2012 Published by Elsevier B.V. All rights reserved.
收录类别: SCI收录期刊论文
语种: 英语
WOS记录号: WOS:000311248500073
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内容类型: 期刊论文
URI标识: http://ir.ciac.jl.cn/handle/322003/47911
Appears in Collections:长春应用化学研究所知识产出_期刊论文

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Xie YF;Li Y;Sun YY;Wang HY;Qian H;Yao WR.Theoretical calculation (DFT), Raman and surface-enhanced Raman scattering (SERS) study of ponceau 4R,SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,2012,96():600-604
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