6-巯基-5-三唑并[4,3-b]-s-四嗪(MTT)的密度泛函理论研究  

Density functional theory study on the MTT

作　　者：赵宁 陈慧 任黎英 邵长斌[1] 陈玉锋[1] ZHAO Ning;CHEN Hui;REN Li-Ying;SHAO Chang-Bin;CHEN Yu-Feng(Heilongjiang Key Laboratory of Photoelectric Functional Materials,College of Chemistry and Chemical Engineering,Mudanjiang Normal University,Mudanjiang 157012,China)

机构地区：[1]牡丹江师范学院化学化工学院黑龙江省光电功能材料重点实验室,牡丹江157011

出　　处：《原子与分子物理学报》2024年第1期37-42,共6页Journal of Atomic and Molecular Physics

基　　金：2022年牡丹江师范学院科研项目(YB2022007)。

摘　　要：采用密度泛函理论(Density functional theory,DFT),在B3LYP/6-31g(d)(C,H,N,S),Ag原子采用LanL2d赝势基组水平上对甲醛(HCHO)与4-氨基-5肼基-3-巯基-1,2,4-三唑(4-amino-5-hydrazino-3-mercapto-1,2,4-triazole,AHMT)衍生化反应生的成产物6-巯基-5-三唑并[4,3-b]-s-四嗪(6-mercapto-5-triazolo[4,3-b]-s-tetrazine,MTT)及其银配合物进行结构优化,优化结果表明MTT的结构是一个近平面结构.通过对频率计算,获得MTT分子及其银配合物的拉曼光谱,对400-1800 cm^(-1)波段内的拉曼光谱特征峰进行了指认.同时讨论了MTT分子的表面静电势,分析可能发生化学反应的位点.并采用含时密度泛函理论(Time Dependent density functional theory,TDDFT)对MTT分子与Ag3配合物的激发态进行了计算分析,并使用电荷转移光谱对Ag配合物与MTT之间电荷转移关系进行了研究.该研究对MTT分子的光谱测定和电子性质提供了理论基础.6-mercapto-5-triazolo[4,3-b]-s-tetrazine(MTT) is the product of the derivatization of 4-amino-5-hydrazino-3-mercapto-1,2,4-triazole(AHMT) with HCHO,which was optimized at the B3LYP/6-31g(d) level for C,H,N,S and LanL2dz basis set for Ag using density functional theory.The optimization results showed that the structure of MTT is a near plane structure. Through the frequency calculation, the Raman spectra of MTT molecule and Ag-MTT complexes were obtained, and the informative 400-1800 cm^(-1)band were identified. In addition, the surface electrostatic potential of MTT molecule was discussed, and the possible sites of chemical reaction were predicted. The excited states of Ag3-MTT were calculated and analyzed by the time dependent density functional theory(TDDFT), and the charge transfer relationship between Ag complexes and MTT was studied by charge transfer spectrum.

关 键 词：密度泛函理论 拉曼光谱 紫外光谱 6-巯基-5-三唑并[4 3-b]-s-四嗪 

分 类 号：O657.37[理学—分析化学]