Theoretical study on the thermolysis of methyl-3-hydroxypropanoate in m-xylene solution

Solvent effects on the thermolysis of methyl-3-hydroxypropanoate in m-xylene were studied through the SCIPCM model (MP2/6-31G(d)) and the Multiple Minima Hypersurfaces Procedure (MMH). Important information about the kinetic and thermodynamic behaviour of the reaction is provided by the combination of explicit and implicit models. Quantum mechanical optimizations and statistical thermodynamics of MMH allow to obtain thermodynamic magnitudes of the reaction in solution. The optimum configurations for solute-solvent associations with the explicit addition of m-xylene molecules are provided. MMH could be used as a fast and reliable way for the prediction of a reaction in certain media and additional information about the solute-solvent intermolecular association can be obtained.