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  • Title: CH2Cl2 + OH- reaction in aqueous solution: a combined quantum mechanical and molecular mechanics study.
    Author: Wang D, Valiev M, Garrett BC.
    Journal: J Phys Chem A; 2011 Mar 03; 115(8):1380-4. PubMed ID: 21306146.
    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 profile through the CCSD(T) level of the theory for the reactive region. Our results show that the aqueous environment has a significant impact on the reaction process, raising the reaction barrier by ∼ 17 kcal/mol and the reaction energy by ∼ 20 kcal/mol. While solvation effects play a predominant role, we also find sizable contributions from solvent-induced polarization effects.
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