Direct Chemical Dynamics Simulations of the CH 3 O - + CH 3 I Reaction: Substitution vs Proton Transfer

Key Points

• This work aims to understand the kinetics of nucleophilic substitution reactions involving larger nucleophiles.
• Conducted classical trajectory simulations of the CH3O- + CH3I reaction.
• Analyzed bimolecular nucleophilic substitution mechanisms.
• Compared substitution and proton transfer pathways.
• Identified distinct reaction pathways for substitution and proton transfer.
• Demonstrated that larger nucleophiles influence the reaction dynamics.
• Showed varying kinetics based on nucleophile size and structural characteristics.