Dynamic effects of nonequilibrium solvation: potential and free energy surfaces for Z/E isomerization in solvent-solute coordinates |
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| Authors: | Dhaliwal Manjinder Basilevsky Michael V Weinberg Noham |
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| Institution: | Department of Chemistry, University College of the Fraser Valley, Abbotsford, British Columbia, V2S 7M8, Canada. |
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| Abstract: | A novel definition of a solvent coordinate associated with a given reaction is formulated in terms of molecular-dynamic trajectories of the solvent and is applied to discuss the topography of potential energy and free energy surfaces of model liquid phase Z/E isomerization reactions in solvent-solute coordinates. It is shown that the arrangement of the reactant and product valleys on these surfaces can vary from consecutive to parallel, depending on the strength of the solvent-solute interactions. |
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