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.

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.

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.

Static Solvent Effects, Transition-State Theory

2018 ◽  
Author(s):  
Niels Engholm Henriksen ◽  
Flemming Yssing Hansen
Keyword(s):  
Transition State ◽  
Rate Constant ◽  
Solvent Effects ◽  
Transition State Theory ◽  
Equilibrium Structure ◽  
State Theory ◽  
Potential Of Mean Force ◽  
Distribution Functions ◽  
Average Force ◽  
Activated Complex

This chapter discusses static solvent effects on the rate constant for chemical reactions in solution. It starts with a brief discussion of the thermodynamic formulation of transition-state theory. The static equilibrium structure of the solvent will modify the potential energy surface for the chemical reaction. This effect is analyzed within the framework of transition-state theory. The rate constant is expressed in terms of the potential of mean force at the activated complex. Various definitions of this potential and their relations to n-particle- and pair-distribution functions are considered. The potential of mean force may, for example, be defined such that the gradient of the potential gives the average force on an atom in the activated complex, Boltzmann averaged over all configurations of the solvent. It concludes with a discussion of a relation between the rate constants in the gas phase and in solution.

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