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A dynamic isotope effect in the nucleophilic substitution reaction between F− and CD3I
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A dynamic isotope effect in the nucleophilic substitution reaction between F− and CD3I
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Journal Article
A dynamic isotope effect in the nucleophilic substitution reaction between F− and CD3I
2025
Overview
The influence of quantum mechanics on the dynamics of chemical reactions is unknown for many processes in chemistry. Chemical reaction dynamics are often well described by quasiclassical motion of the atoms on quantum mechanical Born-Oppenheimer potential energy surfaces. Here we present a dynamic isotope effect in a nucleophilic substitution reaction experiment that can only be explained by quasiclassical trajectory simulations for reactants containing deuterium atoms, but not when hydrogen atoms are involved. The calculated energy- and angle-differential cross sections are compared to experimental crossed-beam velocity map imaging data, which show significantly more forward scattering for hydrogenated compared to deuterated reactants. Quantum scattering calculations in reduced dimensions explain this by an increased reaction probability for large total angular momentum, a feature that is not captured in the quasiclassical approach.
Crossed-beam reactive scattering experiments of a nucleophilic substitution reaction show a dynamic isotope effect with a remarkable deviation from quasiclassical calculations, which is evidence for quantum dynamics in this ion-molecule reaction.
Publisher
Nature Publishing Group UK,Nature Publishing Group,Nature Portfolio
Subject
