【摘要】 用密度泛函理论 (DFT)中的B3LYP方法 ,采取 6 3 1+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更多还原

【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 six transition 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.更多还原