黄曲霉素B1在银团簇表面吸附的表面增强拉曼光谱.pdf

物理化学学报( wuli Huaxue Xuebao)
2044
Acta Phys.- Chin.Sin.2012,28(9),2044-2050
September
Article
doi:10.3866/PKU.WHXB201205311
www.whxb.pku.edu.cn
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
西南交通大学物理科学与技术学院,成都610031)
摘要:采用密度泛函理论(DFT)的B3LYP方法和6-3119(d,p)(C,H,O)LanL2DZ(Ag)基组,优化得到黄曲霉
素分子AFB1写Ag小团簇形成的复合物AFB-Agn(n=2,4,6)的稳定结构,并计算了三种复合物的表面増强拉
曼光谱(SERS)和预共振拉曼光谱(SERS),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=0伸缩振动模的增强因子约为10-103,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411.2nm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伸缩振动的増强因子达到10°量级,主要是由电荷转移产生的共振增强
引起的.
关鍵词:密度泛函理论;黄曲素B;复合物AFBr-Agn(n=2,4,6);表面増强拉曼散射;表面增强预共
振拉曼光谱
中图分类号:O641;O647
Surface-enhanced Raman Spectra of Aflatoxin B, Adsorbed
on Silver Clusters
GAO Si-min WANG Hong-yan LIN Yue-xia LI RU-HU
(School of Physical Science and Technology, Southwest iaotong University, Chengdu 610031, P R. China)
Abstract: The structures, surface-enhanced Raman scattering (SERS), and pre-resonance Raman
spectra (SERRS of Aflatoxin B (AF -Ag(=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 10-10 for the AF -Ag(n=2, 4, 6)complexes, respectively. This
is due to the C=O stretch of the pyran ring and te 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 10, which
corresponds to the Ag-o stretching
Key Words: Density functional theor Aflatoxin B. Complexes AFB, -Ag(n=2, 4, 6)
Surface-enhanced Raman scattering; Surface-enhanced resonance Raman spectrum
Received: April 9, 2012; Revised: May 30, 2012; Published on Web: May 31, 2012
Correspondingauthor.Email:hongyan(@home,swjtucdu.cn;Tel:-+86-28-87600963
The project was supported by the National Natural Science Foundation of China(10974161, 11174237) Fundamental Research Funds for the Central
Universities, China(WT009 079, SWJTU12CX084, 2010ZT06), and Outstanding Student-funded Project of Southwest Jiaotong University
China(2010X$43)
国家自然科学基金(10974161,1174237),中央高校基本科研业务费专项基金( SWJTU09CX079, SWT12CXO84,2010ZT06)和西南交通大学
优秀学生资助项目(2010XS43〕资助
C Editorial office of Acta Physico-chimica Sinica