Abstract
AbstractThe 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 replacement 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 CO or CS group has minor contribution to the reactivity difference.
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