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

赵宁 ¹陈慧 ¹任黎英 ¹邵长斌 ¹陈玉锋¹

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作者信息

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
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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.

Abstract

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.

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

Key words

Density functional theory(DFT)/Raman spectroscopy/Ultraviolet spectrum/6-mercapto-5-tri-azolo[4,3-b]-s-tetrazine(MTT)

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基金项目

2022年牡丹江师范学院科研项目(YB2022007)

出版年

2024

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

参考文献量1

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