Solvent‐Effect investigations through the use of an extended born equation

A corrected Born equation, which describes the solute‐dipolar solvent interaction by placing the charges of the atoms of the solute at their position in space inside a spherical cavity of the solvent, is used to calculate the solvent effect on three systems: the hydrated OH − ion, the lithiated aziridine, and the lithiated oxirane. It is found that the solvent effect stabilizes the addition of a water molecule to the OH − (H 2 O) 3 system with the additional water acting as a proton donor. It is also found that the lithiation energy of aziridine and oxirane which are found to be 47 and 43 kcal/mol in gas‐phase, respectively, decrease to 32 and 23 kcal/mol in water solution.