The supermolecule method, as applied to studies of liquid-phase reaction mechanisms taking cyclocarbonate aminolysis in dioxane as an example: specific features

Аннотация

The supermolecule method was used to describe the mechanism of liquid-phase processes taking the reaction of ethylene carbonate with methylamine as an example. Specific features of the approach are considered. The problem of choosing the reference point for calculating the relative energies of individual reaction steps was solved by introducing the idea of the structure of noninteracting solvated reactants. In this case, no basis set superposition error (BSSE) correction is required because the solvated reactants, the pre-reaction complex, and the transition state have the same atomic composition and are calculated in the same basis set. To calculate the title reaction in dioxane by the supermolecule method with acceptable accuracy, it is sufficient to consider one solvent molecule.