苯佐卡因的表面增强拉曼光谱密度泛函理论研究  

Surface-Enhanced Raman Scattering of Benzocaine on Gold by Density Functional Theory Calculations

作　　者：周漫 庄志萍[1] 陈玉锋[1] 关皓月 赵冰[2] ZHOU Man;ZHUANG Zhi-ping;CHEN Yu-feng;GUAN Hao-yue;ZHAO Bing(College of Chemistry and Chemical Engineering,Mudanjiang Normal University,Mudanjiang 157011,China;State Key Laboratory of Supramolecular Structure and Materials,Jilin University,Changchun 130012,China)

机构地区：[1]牡丹江师范学院化学化工学院,黑龙江牡丹江157011 [2]吉林大学超分子结构与材料国家重点实验室,吉林长春130012

出　　处：《光谱学与光谱分析》2020年第S01期99-100,共2页Spectroscopy and Spectral Analysis

基　　金：牡丹江师范学院研究生学术创新项目(kjcx2019-26mdjnu)资助

摘　　要：据DFT理论的B3LYP方法,在6-311+G(d,p)(C,N,O,H)/LANL2DZ(Au)基组,计算得到ABEE-Au20配合物的稳定结构及表面增强拉曼光谱(SERS),将结构进行了几何优化,计算振动频率,得到稳定的分子构型,对该分子振动模式进行详细归属指认。并进一步探究SERS与金簇团吸附的位置,在比较优化最佳结构后的基础上,得到其计算模拟的光谱来解释实验测得的SERS图,对其异常出现的峰进行了归属指认。Based on the DFT theory of the B3 LYP method,the stable structure and surface-enhanced Raman of the ABEE-Au20 complex were calculated at 6-311+G(d,p)(C,N,O,H)/LANL2 DZ(Au)basis set.In the spectrum(SERS),the structure was geometrically optimized,the vibration frequency was calculated,and a stable molecular configuration is obtained.the molecular vibration mode was assigned in detail.Furthermore,the positions of SERS and gold cluster adsorption were further explored.Based on the comparison and optimization of the optimal structure,the calculated and simulated spectra were obtained to explain the experimentally measured SERS diagram,and the anomalous peaks were assigned.

关 键 词：苯佐卡因(ABEE) 密度泛函理论(DFT) 表面增强拉曼光谱(SERS) 

分 类 号：O657.37[理学—分析化学] TQ460.1[理学—化学]