Uncovering an oxide ion substitution for the OH− + CH3F reaction |
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Authors: | Domonkos A. Tasi,Gá bor Czakó |
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Affiliation: | MTA-SZTE Lendület Computational Reaction Dynamics Research Group, Interdisciplinary Excellence Centre, Department of Physical Chemistry and Materials Science, Institute of Chemistry, University of Szeged, Rerrich Béla tér 1, Szeged H-6720 Hungary, |
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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.Reaction dynamics simulations on a high-level ab initio analytical potential energy surface reveal a novel oxide ion substitution channel for the OH− + CH3F reaction. |
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