Abstract
The OH−(H2O)+CCl4 reaction in aqueous solution was investigated using the combined quantum mechanical and molecular mechanics approach. The reaction mechanism of OH−(H2O)+CCl4 consists of two concerted steps – formation of OH− in the favorable attack conformation via the proton transfer process, and the nucleophilic substitution process in which the newly formed OH− attacks the CCl4. The free energy activation barrier is 38.2kcal/mol at CCSD(T)/MM level of theory for this reaction, which is about 10.3kcal/mol higher than that of the direct nucleophilic substitution mechanism of the OH−+CCl4 reaction in aqueous solution.
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