Mechanistic Insights into the Proton Transfer and Substitution Dynamics of N-Atom Center Reactions: A Study of CH3O– with NH2Cl
Xu Liu,
Huining Feng,
Rui Li
et al.
Abstract:Bimolecular substitution reactions involving N as the
central atom
have continuously improved our understanding of substitution dynamics.
This work used chemical dynamics simulations to investigate the dynamics
of NH2Cl with N as the central atom and the multiatomic
nucleophile CH3O– and compared these
results with the F– + NH2Cl reaction.
The most noteworthy difference is in the competition between proton
transfer (PT) and the SN2 pathways. Our results demonstrate
that, for the CH3O– + NH2Cl
system, the PT pa… Show more
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