Issue 43, 2021

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 (SN2) 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 SN2 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.

Graphical abstract: Uncovering an oxide ion substitution for the OH− + CH3F reaction

Supplementary files

Article information

Article type
Edge Article
Submitted
14 Jūl. 2021
Accepted
13 Okt. 2021
First published
14 Okt. 2021
This article is Open Access

All publication charges for this article have been paid for by the Royal Society of Chemistry
Creative Commons BY-NC license

Chem. Sci., 2021,12, 14369-14375

Uncovering an oxide ion substitution for the OH + CH3F reaction

D. A. Tasi and G. Czakó, Chem. Sci., 2021, 12, 14369 DOI: 10.1039/D1SC03834F

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