对氨基苯磺酰胺在银表面的吸附和SERS光谱的理论研究  

Theoretical Study of Adsorption and SERS Spectra of Sulfanilamide on Silver Surfaces

作　　者：沈晓茹 庞然[1] 刘国坤[1] 吴德印[1] 田中群[1] SHEN Xiaoru;PANG Ran;LIU Guokun;WU Deyin;TIAN Zhongqun(Department of Chemistry, College of Chemistry and Chemical Engineering, and State Key Laboratory of Physical Chemistry of Solid Surface, Xiamen University, Fujian Xiamen, 361005)

机构地区：[1]厦门大学化学化工学院化学系,固体表面物理化学国家重点实验室,福建厦门361005

出　　处：《光散射学报》2020年第2期121-124,共4页The Journal of Light Scattering

基　　金：科技部项目(Y2018YFC1602802);国家自然科学基金(21703183,21533006,21373172)资助。

摘　　要：拉曼光谱作为一种重要的振动光谱学方法,常用于分子结构表征和定性及定量分析检测。磺胺类药物作为一类抗生素,得到广泛应用。我们采用密度泛函理论就对氨基苯磺酰胺分子(PABS)拉曼谱图和在碱性条件下SERS谱进行了分析发现吸附PABS的拉曼谱不能解释文献观测的SERS光谱。基于理论分析结果,我们提出PABS在碱性条件下可能发生表面催化偶联反应,生成芳香偶氮化合物。其反应为芳香偶氮二聚体,理论计算其拉曼光谱与实验谱相吻合。Raman spectroscopy,as an important spectroscopic tool,can be used for structural characterization of molecules as well as qualitative and quantitative analysis due to high detection sensitivity.Sulfonamides(para-amino-benzenesulfonamide)(PABS)are widely used as a large class of antibiotics.It was noted that there were significant differences between normal Raman spectrum and the SERS spectrum of sulfanilamide in alkaline solutions.Our density functional theory(DFT)calculations provide complete vibrational assignments.The further theoretical results show that for adsorbed sulfonamides(PABS)surface catalytic coupling reaction occurs.The product azo compound is responsible for the observed SERS spectra of adsorbed on silver surfaces.

关 键 词：对氨基苯磺酰胺 密度泛函理论 表面增强拉曼光谱 银 表面催化偶联反应 

分 类 号：O64[理学—物理化学]