Acta Phys. -Chim. Sin. ›› 2003, Vol. 19 ›› Issue (05): 408-413.doi: 10.3866/PKU.WHXB20030506

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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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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