物理化学学报 >> 2012, Vol. 28 >> Issue (09): 2044-2050.doi: 10.3866/PKU.WHXB201205311

理论与计算化学 上一篇    下一篇

黄曲霉素B1在银团簇表面吸附的表面增强拉曼光谱

高思敏, 王红艳, 林月霞, 李汝虎   

  1. 西南交通大学物理科学与技术学院, 成都 610031
  • 收稿日期:2012-04-09 修回日期:2012-05-30 发布日期:2012-08-02
  • 通讯作者: 王红艳 E-mail:hongyanw@home.swjtu.edu.cn
  • 基金资助:

    国家自然科学基金(10974161, 11174237), 中央高校基本科研业务费专项基金(SWJTU09CX079, 2010ZT06)和西南交通大学优秀学生资助项目(2010XS43)资助

Surface-Enhanced Raman Spectra of Aflatoxin B1 Adsorbed on Silver Clusters

GAO Si-Min, WANG Hong-Yan, LIN Yue-Xia, LI Ru-Hu   

  1. School of Physical Science and Technology, Southwest Jiaotong University, Chengdu 610031, P. R. China
  • Received:2012-04-09 Revised:2012-05-30 Published:2012-08-02
  • Contact: WANG Hong-Yan E-mail:hongyanw@home.swjtu.edu.cn
  • Supported by:

    The project was supported by the National Natural Science Foundation of China (10974161, 11174237), Fundamental Research Funds for the Central Universities, China (SWJTU09CX079, SWJTU12CX084, 2010ZT06), and Outstanding Student-Funded Project of Southwest Jiaotong University, China (2010XS43).

摘要:

采用密度泛函理论(DFT)的B3LYP方法和6-311g(d, p)(C, H, O)/LanL2DZ(Ag)基组, 优化得到黄曲霉素分子AFB1与Ag小团簇形成的复合物AFB1-Agn (n=2, 4, 6)的稳定结构, 并计算了三种复合物的表面增强拉曼光谱(SERS)和预共振拉曼光谱(SERRS), 与实验结果相一致. 计算结果显示: 三种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, 是由于极化率改变引起的静化学增强. 根据含时密度泛函理论(TDDFT)方法计算得到的吸收光谱, 分别选择407.5、446.2和411.2 nm作为入射光, 计算三种复合物的共振拉曼光谱, 发现在SERRS光谱中, Ag―O伸缩振动的增强因子达到104量级, 主要是由电荷转移产生的共振增强引起的.

关键词: 密度泛函理论, 黄曲霉素B1, 复合物AFB1-Agn (n=2, 4, 6), 表面增强拉曼散射, 表面增强预共振拉曼光谱

Abstract:

The structures, surface-enhanced Raman scattering (SERS), and pre-resonance Raman spectra (SERRS) of Aflatoxin B1 (AFB1)-Agn (n=2, 4, 6) complexes were calculated using density functional theory (DFT) with the B3LYP/6-311G(d, p) (C, H, O)/LanL2DZ (Ag) basis set. The results show that the SERS enhancement factors were about 102-103 for the AFB1-Agn (n=2, 4, 6) complexes, respectively. This is due to the C=O stretch of the pyran ring and the larger static polarizability of the three complexes. The SERS spectra were consistent with the experimental results. The SERRS spectra of the three complexes were obtained by excitation at 407.5, 446.2, and 411.2 nm, which were close to the electronic excitation energy of absorption spectra as determined by time-dependent density functional theory (TDDFT). The SERRS enhancement factors caused by the charge-transfer excitation resonance were about 104, which corresponds to the Ag―O stretching.

Key words: Density functional theory, Aflatoxin B1, Complexes AFB1-Agn (n=2, 4, 6), Surface-enhanced Raman scattering, Surface-enhanced resonance Raman spectrum

MSC2000: 

  • O641