双三氟虫脲表面增强拉曼光谱的密度泛函理论研究

Density Functional Theory Study on Surface-Enhanced Raman Spectra of Bistrifluron

在密度泛函理论下使用6-31++G(d,p)基组对基态的双三氟虫脲进行结构优化和振动频率的计算。对Ag-BTF,Ag_2-BTF,Ag_3-BTF,Ag_4-BTF所有的配合物在B3LYP方法下使用6-31++G(d,p)(C,H,N,O,F,Cl)基组以及Lanl2dz(Ag)赝氏基组进行结构优化和振动光谱的计算。并对14号和18号氮原子分别进行配位。计算结果显示表面增强的效果依赖于银原子连接的位置以及个数。银原子数连接的越多,增强效果越明显。

The molecular structure optimization and vibrational frequencies of Bistrifluron in the ground state were calculated by using density fuctional theory（DFT）methods with 6-31++G（d,p）basis set.All models’ optimized structures and vibrational spectras such as Ag-BTR,Ag2-BTR,Ag3-BTR,Ag4-BTR complexes were calculated by Density-functional theory（DFT）methods with B3 LYP/6-31++G（d,p）（C,H,N,O,F,Cl）/Lanl2 dz（Ag）basis set.The vibrational results show that the enhancement effect depends on the number of Ag atoms connected.The more Ag atoms are connected,the stronger enhancement effect results are obtained.