A model SN2 reaction ‘on water’ does not show rate enhancement

摘要: Abstract Molecular dynamics calculations of the benchmark nucleophilic substitution reaction (S N 2) Cl −  + CH 3 are carried out at water liquid/vapor interface. The free energy profile and activation determined as a function reactants’ location normal to surface. remains almost constant relative that in bulk water, despite fact barrier is expected significantly decrease near vapor phase. We show this due combined effects clustering molecules around nucleophile relatively weak hydration transition state.