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| 双酚A拉曼光谱的密度泛函理论计算及表面增强拉曼光谱研究 | |
| 引用本文： | Wang ST,Lu HZ,Ma N,Bao Y,Wang HY,Liu ZG,Yao WR. 双酚A拉曼光谱的密度泛函理论计算及表面增强拉曼光谱研究[J]. 光谱学与光谱分析, 2011, 31(4): 1006-1009. DOI: 10.3964/j.issn.1000-0593(2011)04-1006-04 |
| 作者姓名： | Wang ST Lu HZ Ma N Bao Y Wang HY Liu ZG Yao WR |
| 作者单位： | 1. 江南大学食品学院,江苏,无锡,214122 2. 欧普图斯(苏州)光学纳米科技有限公司,江苏,苏州,215125 3. 江南大学机械工程学院,江苏,无锡,214122 |
| 基金项目： | 国家"十一五"科技支撑计划重点项目,中央高校基本科研业务费专项资金 |
| 摘 要： | 以密度泛函理论(DFT),RB3LYP/6-311G(d)方法计算得到的双酚A(BPA)分子振动光谱为依据,对BPA分子常规拉曼光谱进行了详细的指认,对其振动模式进行了归属.研究了BPA在金胶体系中的表面增强拉曼光谱,对其吸附方式进行了分析:BPA分子在酸性pH下,分子以=CO-吸附到金溶胶上,-OH键的振动消失,苯环以直立方式垂直于金胶上. |
| 关 键 词： | 双酚A 密度泛函理论 表而增强拉曼光谱 吸附 |
DFT and surface-enhanced Raman scattering studies of BPA |
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| Wang Shi-Tao,Lu Hui-Zong,Ma Ning,Bao Yang,Wang He-Ya,Liu Zhi-Gang,Yao Wei-Rong. DFT and surface-enhanced Raman scattering studies of BPA[J]. Spectroscopy and Spectral Analysis, 2011, 31(4): 1006-1009. DOI: 10.3964/j.issn.1000-0593(2011)04-1006-04 | |
| Authors: | Wang Shi-Tao Lu Hui-Zong Ma Ning Bao Yang Wang He-Ya Liu Zhi-Gang Yao Wei-Rong |
| Affiliation: | School of Food Science & Technology, Jiangnan University, Wuxi 214122, China. thwst129@163.com |
| Abstract: | On the base of the vibration theory, the spectrum of bisphenol A(BPA) molecule was calculated by the density functional theory(DFT) using B3LYP/6-311G(d), and the normal Raman spectrum (NRS) of BPA was assigned in detail. The surface enhanced Raman scattering (SERS) of the BPA molecule was obtained by gold sol enhancement. The adsorption of BPA to gold surface was analyzed: in acidic pH, the molecule was adsorbed on the gold surface by =CO-, the vibration of the band O-H disappeared, and the benzene ring was perpendicular on the surface of gold sol. |
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