【作者】 周漫； 庄志萍； 邵长斌； 赵冰；

【Author】 ZHOU Man;ZHUANG Zhi-ping;SHAO Chang-bin;ZHAO Bing;College of Chemistry and Chemical Egneering,Mudanjiang Normal University;State Key Laboratory of Supramolecular Structure and Materials,Jilin University;

【机构】 牡丹江师范学院化学化工学院； 吉林大学超分子结构与材料国家重点实验室；

【摘要】 依据DFT理论的B3LYP方法下,在6-31G（d,p）（C,H,N,S,Cl）/Lanl2dz（Ag）基组,计算得到噻虫啉及其银配合物的稳定结构和表面增强拉曼光谱（SERS）。并进一步探究SERS与Ag₄银簇吸附的位置,分子分别以单端（吡啶氮/氰基）和双端（吡啶氮和氰基）与Ag₄银簇吸附。通过比较,TPD在双端吸附银簇下比单端（吡啶氮/氰基）吸附下的SERS（频率）更符合实验值。更多还原

【Abstract】 The structures and surface-enhanced Raman scattering（SERS） of Thiacloprid（TPD）-Ag complexes were calculated using DFT with the B3 LYP/6-31 G（d,p）（C,H,N,S,Cl）/LANL2 DZ（Ag） basis set.Furthermore,the SERS and adsorption position of Ag₄ silver clusters were further explored.The molecule was absorbed by Ag₄ silver cluster with single-end（pyridine/cyanide） and double-end（pyridine and cyanide）.Compared to the frequencies observed in the SERS spectrum of TPD,the calculated Raman spectra of double-end（pyridine and cyanide） adsorption configuration was closer to experimental data.更多还原