三种磺胺类药物表面增强拉曼光谱密度泛函理论的研究

发布时间：2018-05-29 13:42

本文选题：表面增强拉曼光谱 + 密度泛函理论　；参考：《牡丹江师范学院》2017年硕士论文

【摘要】：磺胺类药物(Sulfonamides,SAs)是一类人工合成的含对氨基苯磺酞胺结构并有抗菌作用的药物的总称,因其具有抗菌谱较广,性质稳定,价格低廉等优点被广泛用于兽药临床等多领域。由于磺胺类药物对人体具有潜在的危害和毒副作用,随着抗菌药物的广泛使用,磺胺类药物残留检测已成为研究热点。本文利用密度泛函理论(DFT)理论,采用B3LYP方法,对C,H,N,O,S原子使用6-31++G(d,p)基组,Ag原子使用赝式基组Lanl2dz,分别在活性N原子上配位一个Ag,二个Ag,三个Ag和四个Ag原子进行拉曼光谱计算,对磺胺嘧啶(SD)、磺胺醋酰(STM)、磺胺苯酰(SML)三个分子在Gaussian09程序中进行模拟计算,研究了磺胺嘧啶(SD)分子、磺胺醋酰(STM)分子和磺胺苯酰(SML)分子的分子结构和表面增强拉曼光谱,并指认归属特征峰及讨论增强效果。通过归属特征峰的结果表明:三个分子均得到了明显增强的拉曼光谱,实现了表面增强拉曼光谱效应,为磺胺类生物药品的痕量检测提供理论基础。
[Abstract]:Sulfonamidesco (SAsS) is a kind of synthetic drugs containing p-aminobenzosulfonphthalamide and has antibacterial effect. It is widely used in many fields such as veterinary medicine clinic because of its wide antibacterial spectrum stable properties low price and so on. As sulfonamides have potential harm and side effects to human body, with the extensive use of antimicrobial agents, the detection of sulfanilamide residues has become a research hotspot. In this paper, using density functional theory (DFT) theory and B3LYP method, Raman spectra of Ag atoms with 6-31 G ~ (1) G ~ (1 +) -base group and Lanl2dz (a pseudo-group) on active N atoms are calculated by Raman spectroscopy. The results show that: 1 Ag, 2 Ag, 3 Ag and 4 Ag atoms are coordinated on the active N atom by Raman spectroscopy, and the results are as follows: (1) Ag, 2 Ag, 3 Ag and 4 Ag atoms on the active N atom are calculated by Raman spectroscopy. The molecular structure and surface enhanced Raman spectra of sulfadiazine (SDN), sulfadiazine (STM), sulfadiazine (SML), sulfadiazine (SDM), sulfadiazine (STM) and sulfadiazine (SMLS) molecules were simulated and calculated by Gaussian09 program. The molecular structures and surface enhanced Raman spectra of sulfadiazine (SDM), sulfadiazine (STM) and sulfadienoyl (Gaussian09) were studied. The attribution characteristic peak is identified and the enhancement effect is discussed. The results of the assigned characteristic peaks show that the Raman spectra of the three molecules are obviously enhanced, and the surface-enhanced Raman spectra are realized, which provides a theoretical basis for the trace detection of sulfonamides.
【学位授予单位】：牡丹江师范学院
【学位级别】：硕士
【学位授予年份】：2017
【分类号】：S859.84

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