Effect of S Replacement on the Mecha

Effect of S Replacement on the Mechanism of Unimolecular Reactions for Ground-state Thioacetic Acid:A Theoretical Study

The potential energy surfaces of nine molecular reactions for the ground-state CH3C(O)SH and CH3C(S)OH have been investigated with a B3LYP method in conjugation with 6-31G**, cc-pVDZ, aug-cc-pVDZ, and cc-pVTZ basis sets. The present calculations predict that thioacetic acid mainly exists as a CH3C(O)SH tautomer, and both tautomers predominately adopt syn conformations, which reproduces the experimental observations. By comparison of the reactivity difference among CH3C(O)SH, CH3C(S)OH, and CH3C(O)OH, it can be concluded that the re-placement of atom O by S in -OH group of CH3C(O)OH has a big effect on the molecular decompositions only when -SH takes part in the reaction as one group, while the C=O or C=S group has minor contribution to the reactivity difference.

作 者： LU Aimei KE Ming DING Wanjian LIU Ruozhuang   作者单位： College of Chemistry,Beijing Normal University,Beijing 100875,China  刊 名： 中国化学（英文版）  SCI 英文刊名： CHINESE JOURNAL OF CHEMISTRY  年，卷(期)： 2009 27(2)  分类号： O6  关键词： thioacetic acid   isomerization   decomposition   mechanism   B3LYP  

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