2-氨基-5-巯基-1,3,4-噻二唑(AMT)异构体互变的势能面

The Potential Energy Surface of 2-Amino-5-mercapto- 1,3,4-thiadiazole Isomers

用 Mo/ ller - Plesset微扰理论的 MP2 / 6- 31 G(d)方法 ,优化了 2 -氨基 - 5-巯基 - 1 ,3,4-噻二唑 (AMT)各种过渡态结构的几何构型 ,并对它们的电子结构、振动光谱和化学键性质进行了研究 .并进一步研究了 AMT异构体的互变机理 ,提出了 AMT异构体 a b c d a的循环式互变途径 .

The optimized geometries, infrared spectra, electron structure and bonding behavior of the isomers and transition states of 2-amino-5-mercapto-1,3,4-thiadiazole are studied by second-order Mo/ller-Plesset perturbation theory at MP2/6-31G(d) levels. The mechanisms of interconversion of 2-amino-5-mercapto-1,3,4-thiadiazole(AMT) isomers are determined, the mechanisms of cycle interconversion of AMT isomers are abcda.