PNNL

Abstract

The CH2Cl2 + OH- reaction in aqueous solution was investigated using combined quantum mechanical and molecular mechanics approach. We present analysis of the reactant, transition, and product state structures, and calculate the free energy reaction pro?le through the CCSD(T) level of the theory for the reactive region. Our results show that the aqueous environment has a signi?cant impact on the reaction process raising the reaction barrier by ~17 kcal/mol and the reaction energy by ~20 kcal/mol. While solvation e?ects play a predominant role, we also ?nd sizable contributions from solvent-induced polarization e?ects.