A dynamic isotope effect in the nucleophilic substitution reaction between F− and CD3I

被引：0

作者：

Atilay Ayasli ^{[1
]}

Arnab Khan ^{[1
]}

Thomas Gstir ^{[6
]}

Tim Michaelsen ^{[1
]}

Dóra Papp ^{[1
]}

Yan Wang ^{[2
]}

Hongwei Song ^{[3
]}

Minghui Yang ^{[4
]}

Gábor Czakó ^{[4
]}

Roland Wester ^{[4
]}

机构：

[1] Universität Innsbruck,Institut für Ionenphysik und Angewandte Physik

[2] University of Szeged,MTA

[3] Hubei Minzu University,SZTE Lendület “Momentum” Computational Reaction Dynamics Research Group, Interdisciplinary Excellence Centre and Department of Physical Chemistry and Materials Science, Institute of Chemistry

[4] Chinese Academy of Sciences,School of Chemical and Environmental Engineering

[5] Huazhong University of Science and Technology,Key Laboratory of Magnetic Resonance in Biological Systems, State Key Laboratory of Magnetic Resonance and Atomic and Molecular Physics, National Center for Magnetic Resonance in Wuhan, Wuhan Institute of Physi

[6] Indian Institute of Science Education and Research (IISER),Wuhan National Laboratory for Optoelectronics

来源：

Nature Communications | / 16卷 / 1期

关键词：

D O I：

10.1038/s41467-025-57086-0

中图分类号：

学科分类号：

摘要：

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.

引用

共 50 条

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