(291g) Solvent Reaction Coordinate for an SN2 Reaction
AIChE Annual Meeting
2019 AIChE Annual Meeting
Catalysis and Reaction Engineering Division
Reaction Path Analysis
Tuesday, November 12, 2019 - 9:48am to 10:06am
We study the prototypical SN2 reaction Cl- + CH3Cl â CH3Cl + Cl- in water using QM/MM computer simulations with transition path sampling  and inertial likelihood maximization . We have identified a new solvent coordinate that improves upon the original solute-only atom-exchange coordinate used in the classic analysis by Chandrasekhar et al. . The new solvent coordinate quantifies instantaneous solvent induced polarization relative to equilibrium charge density at each point along the reaction pathway. We will present free energy surfaces, transmission coefficients, and a committor test for a selection of solute and solvent coordinates.
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