title: CH2Cl2 + OH- reaction in aqueous solution: a combined quantum mechanical and molecular mechanics study.
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.
authors.affiliation: College of Physics and Electronics, Shandong Normal University , 88 East Wenhua Road, Jinan, Shandong 250014, People's Republic of China.
authors.forename: Dunyou
authors.initials: D
authors.lastname: Wang
authors.forename: Marat
authors.initials: M
authors.lastname: Valiev
authors.forename: Bruce C
authors.initials: BC
authors.lastname: Garrett
mesh_terms: D000465:Algorithms; D005740:Gases / Q000737:chemistry; D006860:Hydrogen Bonding; D006878:Hydroxides / Q000737:chemistry*; D008752:Methylene Chloride / Q000737:chemistry*; D008956:Models, Chemical; D056004:Molecular Dynamics Simulation; D011789:Quantum Theory; D012996:Solutions; D012997:Solvents / Q000737:chemistry; D013816:Thermodynamics; D014867:Water / Q000737:chemistry
chemical_list: D005740:Gases; D006878:Hydroxides; D012996:Solutions; D012997:Solvents; D014867:Water; D008752:Methylene Chloride; C031356:hydroxide ion