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Dr. Yan Li and Prof. Dr. Bernd Hartke Assessing Solvation Effects on Chemical Reactions with Globally Optimized Solvent Clusters ChemPhysChem 14

Version of Record online: 3 JUL 2013 | DOI: 10.1002/cphc.201300323

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Waterworld: The influence of water solvent on the Menshutkin reaction of methyl chloride with ammonia is investigated by using static, quantum chemical calculations. Large, explicit, and globally structure-optimized water clusters are employed around the reaction center in a mixed explicit/implicit solvent model. Certain water clusters can completely annihilate the sizeable activation barrier of 23.5 kcal mol−1.

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