2-氨基-5-巯基-1,3,4-噻二唑(AMT)异构体的MP2研究

A Theory Study of 2-Amino-5-mercapto-1,3,4-thiadiazole(AMT) Isomers

用密度泛函理论 (DFT)的 MP2 /6 - 3 1 G(d)方法 ,优化了 2 -氨基 - 5 -巯基 - 1 ,3 ,4-噻二唑(AMT)各种异构体和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 .进一步完成了对 AMT异构体和过渡态成键方式的自然键轨道 (NBO)

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 density function theory(DFT) at MP2/6-31G(d) levels. The mechanisms of interconversion of 2 amino 5 mercapto 1,3,4 thiadiazole(AMT) isomers are determined, The atom charges, bond order and hybrids orbitals of the AMT isomers are discussed using the natural bond orbital(NBO) analysis.