A multi-level quantum mechanics and molecular mechanics study of SN2 reaction at nitrogen: NH2Cl + OH−in aqueous solution

2016 ◽  
Vol 18 (8) ◽  
pp. 6146-6152 ◽  
Author(s):  
Jing Lv ◽  
Jingxue Zhang ◽  
Dunyou Wang
Keyword(s):  
Aqueous Solution ◽  
Quantum Mechanics ◽  
Molecular Mechanics ◽  
Reaction Pathway ◽  
Potential Of Mean Force ◽  
Stationary Points ◽  
Sn2 Reaction ◽  
Multi Level

The potential of mean force, solvation contribution and the stationary points along the reaction pathway for the SN2 reaction at nitrogen: NH2Cl + OH−→ NH2OH + Cl−, in aqueous solution.

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.

Multi-level quantum mechanics theories and molecular mechanics study of the double-inversion mechanism of the F−+ CH3I reaction in aqueous solution

2017 ◽  
Vol 19 (22) ◽  
pp. 14358-14365 ◽  
Author(s):  
Peng Liu ◽  
Jingxue Zhang ◽  
Dunyou Wang
Keyword(s):  
Aqueous Solution ◽  
Quantum Mechanics ◽  
Nucleophilic Substitution ◽  
Molecular Mechanics ◽  
Substitution Reaction ◽  
Nucleophilic Substitution Reaction ◽  
Multi Level ◽  
Inversion Mechanism

A new, double-inversion mechanism was discovered for the nucleophilic substitution reaction F−+ CH3I in aqueous solution.

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.

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