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密度泛函理论研究黄曲霉素B1的表面增强拉曼散射效应
引用本文:高思敏,王红艳,林月霞.密度泛函理论研究黄曲霉素B1的表面增强拉曼散射效应[J].化学物理学报,2014,27(2):131-136.
作者姓名:高思敏  王红艳  林月霞
作者单位:西南交通大学物理科学与技术学院,成都610031;西南交通大学物理科学与技术学院,成都610031;西南交通大学物理科学与技术学院,成都610031
摘    要:用密度泛函理论B3LYP方法和6-311G(d,p)/Lanl2DZ优化得到黄曲霉素B1(AFB1)分子及其复合物AFB1-Ag的稳定结构,并计算了复合物的表面增强拉曼光谱和预共振拉曼光谱. 结果表明,AFB1分子的拉曼光谱很大程度依赖于吸附位点以及入射光的激发波长. 与分子的常规拉曼光谱相比,复合物表面增强拉曼光谱中C=O伸缩振动模的增强因子约为102~103复合物的极化率增强而导致的静态化学增强,并分析了振动模式的振动方向与其拉曼强度的关系.选择复合物最大吸收峰附近激发光266和482 nm以及远离共振吸收波长785和1064 nm作为入射光,计算得到不同入射光激发下复合物的预共振拉曼光谱.结果表明其增强因子最大达到104量级,主要是由电荷转移产生的共振增强引起的.

关 键 词:黄曲霉素B1,密度泛函理论,表面增强拉曼散射,预共振拉曼光谱
收稿时间:2013/1/23 0:00:00

Surface-enhanced Raman Scattering of Aflatoxin B1 on Silver by DFT Method
Si-min Gao,Hong-yan Wang and Yue-xia Lin.Surface-enhanced Raman Scattering of Aflatoxin B1 on Silver by DFT Method[J].Chinese Journal of Chemical Physics,2014,27(2):131-136.
Authors:Si-min Gao  Hong-yan Wang and Yue-xia Lin
Institution:School of Physical Science and Technology, Southwest Jiao tong University, Chengdu 610031, China;School of Physical Science and Technology, Southwest Jiao tong University, Chengdu 610031, China;School of Physical Science and Technology, Southwest Jiao tong University, Chengdu 610031, China
Abstract:The structure, electrostatic properties, and Raman spectra of aflatoxin B1 (AFB1) and AFB1-Ag complex are studied by density functional theory with B3LYP/6-311G(d,p)/Lanl2dz basis set. The results show that the surface-enhanced Raman scattering (SERS) and pre-resonance Raman spectra of AFB1-Ag complex strongly depend on the adsorption site and the excitation wavelength of the incident light. The SERS factors are found to enhance 102-103 order compared to normal Raman spectrum of AFB1 molecule due to the larger static polarizabilities of the AFB1-Ag complex, which directly results in the stronger chemical enhancement in SERS spectra. The pre-resonance Raman spectra of AFB1-Ag complex are explored at 266, 482, 785, and 1064 nm incident light wavelength, in which the enhancement factors are about 102-104, mainly caused by the charge-transfer ex-citation resonance. The vibrational modes are analyzed to explain the relationship between the vibrational direction and the enhanced Raman intensities.
Keywords:Aflatoxin B1  Surface-enhanced Raman scattering spectrum  Pre-resonance Raman spectra  Density functional theory
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