DFT and Surface-Enhanced Raman Scattering Studies of BPA
WANG Shi-tao1, LU Hui-zong2, MA Ning2, BAO Yang1, WANG He-ya1, LIU Zhi-gang3, YAO Wei-rong1*
1. School of Food Science & Technology, Jiangnan University，Wuxi 214122, China 2. OptoTrace (Suzhou) Technologies, Inc. Suzhou 215125, China 3. School of Mechanical Engineering, Jiangnan University，Wuxi 214122, China
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.
汪仕韬1, 陆惠宗2，马 宁2，鲍 洋1，汪何雅1，刘志刚3, 姚卫蓉1* . 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(04): 1006-1009.
WANG Shi-tao1, LU Hui-zong2, MA Ning2, BAO Yang1, WANG He-ya1, LIU Zhi-gang3, YAO Wei-rong1* . DFT and Surface-Enhanced Raman Scattering Studies of BPA . SPECTROSCOPY AND SPECTRAL ANALYSIS, 2011, 31(04): 1006-1009.
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