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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 study of the OH^- + CH₃F reaction focusing on the surprising oxide ion substitution demonstrates how incomplete our knowledge is of fundamental chemical reactions.

SUBMITTER: Tasi DA

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

REPOSITORIES: biostudies-literature

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

Tasi Domonkos A DA Czakó Gábor G

Chemical science 20211014 43

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 (SN2) and proton abstraction, our quasi-classical trajectory computations reveal a novel oxide ion substitution leading to the ...[more]

PMID: 34880987

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