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

6-巯基-5-三唑并[4,3-b]-s-四嗪(MTT)的密度泛函理论研究

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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LanL2dz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-疏基-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。
Density functional theory study on the MTT
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 optimi-zation 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 com-plexes and MTT was studied by charge transfer spectrum.

Density functional theory(DFT)Raman spectroscopyUltraviolet spectrum6-mercapto-5-tri-azolo[4,3-b]-s-tetrazine(MTT)

赵宁、陈慧、任黎英、邵长斌、陈玉锋

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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

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

2022年牡丹江师范学院科研项目

YB2022007

2024

10.19855/j.1000-0364.2024.011006

原子与分子物理学报
四川大学,四川省物理学会,中国物理学会原子与分子物理专业委员会

原子与分子物理学报

北大核心
影响因子：0.296
ISSN：1000-0364
年,卷(期)：2024.41(1)
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