Uncovering an oxide ion substitution for the OH^- + CH₃F reaction.

ABSTRACT: Theoretical investigations on chemical reactions allow us to understand the dynamics of the possible pathways and identify new unexpected routes. Here, we develop a global analytical potential energy surface (PES) for the OH^- + CH₃F reaction in order to perform high-level dynamics simulations. Besides bimolecular nucleophilic substitution (S_N2) and proton abstraction, our quasi-classical trajectory computations reveal a novel oxide ion substitution leading to the HF + CH₃O^- products. This exothermic reaction pathway occurs via the CH₃OH⋯F^- deep potential well of the S_N2 product channel as a result of a proton abstraction from the hydroxyl group by the fluoride ion. The present detailed dynamics s

SUBMITTER: Tasi DA 

PROVIDER: S-EPMC8580036 | biostudies-literature | 2021 Nov

REPOSITORIES: biostudies-literature