Citation: Xiao Guang XIE, Huai CAO, Xian Jun BI, Shu Shan DAI. Ab Initio Study of the Excited State Decomposition Reactions ofMonothioformic Acid[J]. Chinese Chemical Letters, ;1998, 9(5): 459-461. shu

Ab Initio Study of the Excited State Decomposition Reactions ofMonothioformic Acid

1.
Modem Biological Center, Yunnan University Kunndng 650091;
2.
Department of Chemistry, Yunnan Normal University Kunming 650092;
3.
Department of Chemistry, Yunnan University Kunndng 650091

Received Date: 10 December 1997

The possible excited state decomposition reactions (dehydrogensulfidation, dehydration, and dehydrogenation) of the four tautomers of monothioformic acid have been investigated by ab initio methods with 6-31G^** basis sets at the CIS level. The activation energies of the four excited state reactions are 42.57,42.49,56.90,47.73 kcal/mol, and are respectively lower than that of the ground states by 24.52,24.98, 27.28,and 21.10 kcal/mol.
- monothioformic acid,
- excited state,
- decomposition reaction,
- ab initio
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