黄曲霉素B<sub>1</sub>在银团簇表面吸附的表面增强拉曼光谱

引用本文: 高思敏, 王红艳, 林月霞, 李汝虎. 黄曲霉素B₁在银团簇表面吸附的表面增强拉曼光谱[J]. 物理化学学报, doi: 10.3866/PKU.WHXB201205311 shu

Citation: GAO Si-Min, WANG Hong-Yan, LIN Yue-Xia, LI Ru-Hu. Surface-Enhanced Raman Spectra of Aflatoxin B1 Adsorbed on Silver Clusters[J]. Acta Physico-Chimica Sinica, doi: 10.3866/PKU.WHXB201205311 shu

黄曲霉素B₁在银团簇表面吸附的表面增强拉曼光谱

基金项目:
国家自然科学基金(10974161, 11174237) (10974161, 11174237)

中央高校基本科研业务费专项基金(SWJTU09CX079, 2010ZT06) (SWJTU09CX079, 2010ZT06)

西南交通大学优秀学生资助项目(2010XS43)资助 (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-Ag_n (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:

English

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

1.
School of Physical Science and Technology, Southwest Jiaotong University, Chengdu 610031, P. R. China
Received Date: 09 April 2012
Available Online: 02 August 2012
Fund Project:
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)

西南交通大学优秀学生资助项目(2010XS43)资助

Abstract:

The structures, surface-enhanced Raman scattering (SERS), and pre-resonance Raman spectra (SERRS) of Aflatoxin B₁ (AFB₁)-Ag_n (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-Ag_n (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-Ag_n (n＝2, 4, 6)
/ Surface-enhanced Raman scattering
/ Surface-enhanced resonance Raman spectrum

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1.
沈阳化工大学材料科学与工程学院沈阳 110142

黄曲霉素B₁在银团簇表面吸附的表面增强拉曼光谱

English

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

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通讯作者: 陈斌, bchen63@163.com

中国化学会秘书处

黄曲霉素B1在银团簇表面吸附的表面增强拉曼光谱

English

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

CCS Chemistry：嵌段共聚物自组装成 “三明治”二维有机材料，实现纳米级压力传感功能

CCS Chemistry：颜徐州、鲍哲南： 你的皮肤可能是一片SPMs

CCS Chemistry：工作高效不疲劳，只须让催化剂动起来

CCS Chemistry：静电组装导向聚合- 聚电解质纳米凝胶量化制备新策略

CCS Chemistry：金黄色葡萄球菌醛基脱氢酶是如何识别特异性底物的？

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通讯作者: 陈斌, bchen63@163.com

中国化学会秘书处

黄曲霉素B₁在银团簇表面吸附的表面增强拉曼光谱

CCS Chemistry：颜徐州、鲍哲南：你的皮肤可能是一片SPMs