CH2Cl2+ OH−Reaction in Aqueous Solution: A Combined Quantum Mechanical and Molecular Mechanics Study

2011 ◽  
Vol 115 (8) ◽  
pp. 1380-1384 ◽  
Author(s):  
Dunyou Wang ◽  
Marat Valiev ◽  
Bruce C. Garrett
Keyword(s):  
Aqueous Solution ◽  
Molecular Mechanics ◽  
Quantum Mechanical

A multilayered-representation, quantum mechanical/molecular mechanics study of the CH3Cl + F− reaction in aqueous solution: the reaction mechanism, solvent effects and potential of mean force

2014 ◽  
Vol 16 (16) ◽  
pp. 7611-7617 ◽  
Author(s):  
Jingxue Zhang ◽  
Yulong Xu ◽  
Jie Chen ◽  
Dunyou Wang
Keyword(s):  
Aqueous Solution ◽  
Reaction Mechanism ◽  
Molecular Mechanics ◽  
Solvent Effects ◽  
Potential Of Mean Force ◽  
Quantum Mechanical ◽  
Molecular Mechanics Method ◽  
Reaction In Water

A multi-layered representation, hybrid quantum mechanical and molecular mechanics method study of the CH3Cl + F− → CH3F + Cl− reaction in water.

Solvent effects and potential of mean force: a multilayered-representation quantum mechanical/molecular mechanics study of the CH3Br + CN− reaction in aqueous solution

2014 ◽  
Vol 16 (37) ◽  
pp. 19993-20000 ◽  
Author(s):  
Yulong Xu ◽  
Jingxue Zhang ◽  
Dunyou Wang
Keyword(s):  
Aqueous Solution ◽  
Transition State ◽  
Molecular Mechanics ◽  
Solvent Effects ◽  
Reaction Pathway ◽  
Potential Of Mean Force ◽  
Quantum Mechanical

The potential of mean force for the CH3Br + CN− reaction was obtained at the CCSD(T)/MM level of theory using a multilayered-representation quantum mechanical/molecular mechanics approach, as well as the reactant, transition state and product complexes along the reaction pathway in aqueous solution.

Sign in / Sign up

Export Citation Format

Share Document