| 2-氨基-5巯基-1,3,4-噻二唑异构化反应机理的量子化学研究 |
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| 引用本文： | 徐建华,胡武洪.2-氨基-5巯基-1,3,4-噻二唑异构化反应机理的量子化学研究[J].化学物理学报(中文版),2003,16(3):189-192. |
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| 作者姓名： | 徐建华 胡武洪 |
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| 作者单位： | 涪陵师范学院化学系,重庆,408003 |
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| 摘 要： | 用密度泛函理论(DFT)中的B3LYP方法,采取6-31+G* *基组对2-氨基-5巯基-1,3,4-噻二唑(简称AMT)的异构化反应机理进行了量子化学研究,全参数优化了异构化过程中反应物、产物的几何构型,找出了异构化途径中的过渡态,并通过振动分析加以确认,同时进行零点能校正.研究结果表明,异构化过程存在六种不同的异构化通道,有六个过渡态,相对而言, A→C之间的异构化反应最易发生,C是最稳定的异构化产物.
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| 关 键 词： | 密度泛函 2-氨基-5巯基-1 3 4-噻二唑(AMT) 反应机理 过渡态 |
A Quantum Chemistry Study on the Isomerization Reaction Mechanism of ATM |
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| Xu Jianhua,Hu Wuhong.A Quantum Chemistry Study on the Isomerization Reaction Mechanism of ATM[J].化学物理学报(中文版),2003,16(3):189-192. |
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| Authors: | Xu Jianhua Hu Wuhong |
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| Abstract: | The mechanism of 2-amino-5-mercapto-1,3,4-thiadiazole(AMT) isomerization reactions have been studied by B3LYP/6-31+G** and the geometric parameters of reactants, products and transition states have been located at the same calculation level. The stationary points have been conformed by vibration analysis and zero-point energy corrections have been considered. The energy of the Qcisd(T) has been counted single point by single point and the way of IRC of the reactionary course has also been counted so that the possible channel of isomerization is determined. The obtained results show that there are sixtransition states occurring in the course of isomerization reactions for different isomers, among which the isomerization from A to C is the easiest one and C is the most stable one. |
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| Keywords: | 2-amino-5-mercapto-1 3 4-thiadiazole(AMT) Density functional theory Reaction mechanism Transition state |
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