Simulations of Nucleophilic Substitution Reactions

Hwang et al. studied the energetics and dynamics of the Sn2 reaction in water by a combination of the EVB method and free enei y perturbation calculation.33 In this study, the solvent molecules were treated by the surface-constrained all-atom solvent (SCAAS), while the reactants were described by the EVB. These investigators employed an elaborate mapping function to drive the reactant state (e,) to the product state ( 2). The free energy of activation 

SnI reactions are also of interest and importance, and they have been extensively investigated.2 Following their early work, Kim and Hynes described a theoretical model for S l ionic dissociation (Eq. [42]) of t-BuCl in solution and nonequilibrium solvation using a continuum valence bond approach. 

The next reaction to be studied was the decarboxylation reaction of 3-car-boxybenzisoxazole (Eq. [43]). The interest in this reaaion stems from the elegant and thorough investigation of the molecule and derivatives in various solvents by Kemp and co-workers.244445 Jhey discovered that the reaction rate can increase 10 -fold on going from aqueous solution to hexamethylphos-phoramide (HMPA). 

The potential of mean force along the gas phase IRC obtained at the 3-2IG level was determined through a series of 17 simulations in a rectangular 

Making use of the results obtained from simulations of nonspecific interactions in water, where hydrogen bonding and polarization contributions are essentially maximized, one can propose specific catalyst design, be it host-guest 

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