苏丹红Ⅲ与苏丹红Ⅳ的红外、拉曼光谱和密度泛函理论的研究  

IR,Raman and DFT Studies of Sudan Red Ⅲ and Ⅳ

作　　者：窦文虎[1,2] 何强[1] 周光明[2] 康倩倩[2] 杨远高[2] 陈君[2] 

机构地区：[1]重庆大学三峡库区生态环境教育部重点实验室,重庆400045 [2]西南大学化学化工学院,发光与实时分析教育部重点实验室,重庆400715

出　　处：《光谱学与光谱分析》2012年第12期3247-3252,共6页Spectroscopy and Spectral Analysis

基　　金：国家科技重大专项项目(2008ZX07315)资助

摘　　要：报道了苏丹红Ⅲ和苏丹红Ⅳ的红外光谱(IR)、固体常规拉曼光谱(NRS)和以新型Cu-Ag复合纳米材料为基底的表面增强拉曼光谱(SERS)。以密度泛函理论(DFT)为基础,采用B3LYP/6-311+G(d,p)基组对其红外和拉曼光谱进行计算,计算结果与实验数据基本吻合,并且运用Gauss view 5.0可视化软件,对峰的振动模式进行了全面的归属。实现了对苏丹红的快速鉴别,为研究苏丹红染料的特性和快速鉴定提供了有利的依据,为食品安全检测提供了可靠的方法。Infrared spectroscopy （IR） and normal Raman spectroscopy （NRS） of Sudan red（Ⅲ ） and Sudan red（Ⅳ）, and surface --enhanced Raman spectroscopy（SERS） of them on Cu--Ag nanocomposite material were reported in the present paper. The density functional theory （DFT） calculation was applied to caleulate IR and NRS on a B3LYP/6-311＋G （d, p） level, and the theoretically calculated spectra were carefully compared with the obtained experimental spectra. The vibrational peaks were assigned by the software of Gauss view 5.0. Rapid identification of Sudan red was realized, which provided profitable basis for characteristics and quick test of Sudan dyes, and reliable detection method of food security.

关 键 词：表面增强拉曼光谱 红外光谱 复合纳米材料 密度泛函理论 苏丹红Ⅲ 苏丹红Ⅳ 

分 类 号：O657.3[理学—分析化学]