Abstract
The potential energy surface for the solvent-free thioacetate hydrolysis reaction has been characterized by high level ab initio calculations of B3LYP/6-31++G(d,p). These calculations reveal that the approach of an OH ion leads to the formation of ion-molecule complex. The MS1 species with the hydroxide ion bound to acetyl and alkyl sides of thioacetate by C-H-O interactions. There are two reaction pathways to generate ethylthio anion and acetic acid products. One of the pathways reacts to Ethylthio anion, ketene and water complex intermediate structure, and the other reaction pathway leads to a famous intermediate structure, tetrahedral structure. We compared all the energies with other calculation theory to obtain the best theory for our study. Quantum calculations also predict that the transition states and intermediate structures for s-proply thioacetate and s-isoproply thioacetate.