Water Assisted Reaction Mechanism of OH- with CCl4 in Aqueous Solution - Hybrid Quantum Mechanical and Molecular Mechanics Investigation

Journal Article · Wed Feb 20 00:00:00 EST 2013 · Chemical Physics Letters, 559:30-34

DOI:https://doi.org/10.1016/j.cplett.2012.12.058· OSTI ID:1076671

Chen, Jie; Yin, Hongyun; Wang, Dunyou; Valiev, Marat

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 38.2 kcal/mol at CCSD(T)/MM level of theory for this reaction, which is about 10.3 kcal/mol higher than that of the direct nucleophilic substitution mechanism of the OH- + CCl4 reaction in aqueous solution.

• Research Organization: Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
• Sponsoring Organization: USDOE
• DOE Contract Number: AC05-76RL01830
• OSTI ID: 1076671
• Report Number(s): PNNL-SA-94799; KC0301020
• Journal Information: Chemical Physics Letters, 559:30-34, Vol. 559; ISSN 0009-2614
• Country of Publication: United States
• Language: English