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
	Xie YF ; Li Y ; Sun YY ; Wang HY ; Qian H ; Yao WR
刊名	spectrochimica acta part a-molecular and biomolecular spectroscopy
	2012
卷号	96 页码:600-604
关键词	FOOD DYES DRINKS CHROMATOGRAPHY ADSORPTION COLORANTS FILMS RED
ISSN号	1386-1425
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
公开日期	2013-04-22
内容类型	期刊论文
源URL	[http://ir.ciac.jl.cn/handle/322003/47911]
专题	长春应用化学研究所_长春应用化学研究所知识产出_期刊论文
推荐引用方式 GB/T 7714	Xie YF,Li Y,Sun YY,et al. Theoretical calculation (DFT), Raman and surface-enhanced Raman scattering (SERS) study of ponceau 4R[J]. spectrochimica acta part a-molecular and biomolecular spectroscopy,2012,96:600-604.
APA	Xie YF,Li Y,Sun YY,Wang HY,Qian H,&Yao WR.(2012).Theoretical calculation (DFT), Raman and surface-enhanced Raman scattering (SERS) study of ponceau 4R.spectrochimica acta part a-molecular and biomolecular spectroscopy,96,600-604.
MLA	Xie YF,et al."Theoretical calculation (DFT), Raman and surface-enhanced Raman scattering (SERS) study of ponceau 4R".spectrochimica acta part a-molecular and biomolecular spectroscopy 96(2012):600-604.