物理化学学报 >> 2003, Vol. 19 >> Issue (05): 408-413.doi: 10.3866/PKU.WHXB20030506

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AMT异构体互变机理的理论研究

武海顺;许小红;马文瑾;贾建峰   

  1. 山西师范大学化学与材料科学学院，临汾　041004
  • 收稿日期:2002-08-15 修回日期:2002-11-07 发布日期:2003-05-15
  • 通讯作者: 武海顺 E-mail:wuhs@dns.sxtu.edu.cn

A Theoritical Study on the Mechanism of Interconversion of 2-amino-5-mercapto-1,3,4- thiadiazole Isomers

Wu Hai-Shun;Xu Xiao-Hong;Ma Wen-Jin;Jia Jian-Feng   

  1. School of Chemistry and Material Science, Shanxi Normal University, Linfen　041004
  • Received:2002-08-15 Revised:2002-11-07 Published:2003-05-15
  • Contact: Wu Hai-Shun E-mail:wuhs@dns.sxtu.edu.cn

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摘要： 用密度泛函理论(DFT)的B3LYP/6-311G(d, p)和Müller-Plesset微扰理论的MP2/6-31G(d)方法，优化了AMT(2-氨基-5-巯基-1,3,4-噻二唑)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.还研究了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.进一步完成了对AMT异构体成键方式的自然键轨道(NBO)分析.

关键词: 2-氨基-5-巯基-1,3,4-噻二唑(AMT), 密度泛函理论(DFT), Müller-Plesset微扰理论, 过渡态

Abstract: 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 functional theory(DFT) and second-order Müller-Plesset perturbation theory at B3LYP/6-311G(d, p)and MP2/6-31G(d) levels. The mechanisms of interconversion of 2-amino-5-mercapto-1,3,4- thiadiazole(AMT) isomers are studied, and a mechanism of cyclic interconversion of AMT isomers abcda is proposed. The atom charges, bond order and hybrids orbitals of the AMT isomers are discussed using the natural bond orbital (NBO) analysis.

Key words: 2-amino-5-mercapto-1,3,4-thiadiazole(AMT), Density functional theory(DFT), Müller-Plesset perturbation theory, Transition states