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.
作者
赵宁
陈慧
任黎英
邵长斌
陈玉锋
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)
出处
《原子与分子物理学报》
CAS
北大核心
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)。
