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Effect of S Replacement on the Mecha

时间:2021-12-11 10:16:07 数理化学论文 我要投稿

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