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A Quantum Chemistry Study on the Isomerization Reaction Mechanism of ATM
Xu Jianhua*,Hu Wuhong
Author NameAffiliationE-mail
Xu Jianhua* Department of Chemistry Fuling Normal College, Chongqing 408003 xujianhua64@163.com 
Hu Wuhong Department of Chemistry Fuling Normal College, Chongqing 408003  
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.
Key words:  2-amino-5-mercapto-1,3,4-thiadiazole(AMT), Density functional theory, Reaction mechanism, Transition state
FundProject:
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
徐建华*,胡武洪
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.
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
DOI:10.1088/1674-0068/16/3/189-192
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