Control of chemical reactivity by transition-state and beyond

Chemical Science
Hua Guo, K Liu

Abstract

It has been long established that the transition state for an activated reaction controls the overall reactivity, serving as the bottleneck for reaction flux. However, the role of the transition state in regulating quantum state resolved reactivity has only been addressed more recently, thanks to advances in both experimental and theoretical techniques. In this perspective, we discuss some recent advances in understanding mode-specific reaction dynamics in bimolecular reactions, mainly focusing on the X + H2O/CH4 (X = H, F, Cl, and O(3P)) systems, extensively studied in our groups. These advances shed valuable light on the importance of the transition state in mode-specific and steric dynamics of these prototypical reactions. It is shown that many mode-specific phenomena can be understood in terms of a transition-state based model, which assumes in the sudden limit that the ability of a reactant mode for promoting the reaction stems from its coupling with the reaction coordinate at the transition state. Yet, in some cases the long-range anisotropic interactions in the entrance (or exit) valley, which govern how the trajectories reach (or leave) the transition state, also come into play, thus modifying the reactive outcomes.

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Citations

Oct 27, 2018·Journal of Computational Chemistry·Nayara D CoutinhoVincenzo Aquilanti
Apr 7, 2020·Physical Chemistry Chemical Physics : PCCP·Lulu LiDong H Zhang
Aug 28, 2020·Physical Chemistry Chemical Physics : PCCP·Toshiyuki Takayanagi
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Aug 10, 2018·The Journal of Chemical Physics·Rui ZhengHongwei Song
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Oct 1, 2021·Physical Chemistry Chemical Physics : PCCP·Hongwei SongMinghui Yang

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BETA
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TST

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