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Citation: Wu Hai-Shun, Xu Xiao-Hong, Ma Wen-Jin, Jia Jian-Feng. A Theoritical Study on the Mechanism of Interconversion of 2-amino-5-mercapto-1,3,4- thiadiazole Isomers[J]. Acta Physico-Chimica Sinica, ;2003, 19(05): 408-413. doi: 10.3866/PKU.WHXB20030506 shu

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

1.
School of Chemistry and Material Science, Shanxi Normal University, Linfen　041004

Received Date: 15 August 2002
Available Online: 15 May 2003

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