ArticleNature chemistry2024
Analogies between photochemical reactions and ground-state post-transition-state bifurcations shed light on dynamical origins of selectivity.
Article in Nature chemistry, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 6 papers.
What it found
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Who cites it
6 citing papers in PubMed.
- Ultrafast excited-state proton transfer dynamics using linearized pair-density functional theory.Chemical science · 2026Article
- A Tutorial on Mechanistic Modeling of Nonstatistical Reactivity: Example of Light and Heat Effects in the Garratt-Braverman/[1,5]‑H Shift of Ene-diallenes.ACS physical chemistry Au · 2026Article
- Larger Substituents Enhance Stereospecificity in 1,1-Diazene Nitrogen Extrusion through Attenuation of Dynamic Mismatching.JACS Au · 2026Article
- Using the Theozyme Model to Study the Dynamical Mechanism of the Post-Transition State Bifurcation Reaction by NgnD Enzyme.Molecules (Basel, Switzerland) · 2024Article
- Article
- Mechanistic Investigation, Wavelength-Dependent Reactivity, and Expanded Reactivity ofJournal of the American Chemical Society · 2024Article
Corrections and comments
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Authors and funding
6 authors.
Funding
Abstract
Revealing the origins of kinetic selectivity is one of the premier tasks of applied theoretical organic chemistry, and for many reactions, doing so involves comparing competing transition states. For some reactions, however, a single transition state leads directly to multiple products, in which case non-statistical dynamic effects influence selectivity control. The selectivity of photochemical reactions-where crossing between excited-state and ground-state surfaces occurs near ground-state transition structures that interconvert competing products-also should be controlled by the momentum of the reacting molecules as they return to the ground state in addition to the shape of the potential energy surfaces involved. Now, using machine-learning-assisted non-adiabatic molecular dynamics and multiconfiguration pair-density functional theory, these factors are examined for a classic photochemical reaction-the deazetization of 2,3-diazabicyclo[2.2.2]oct-2-ene-for which we demonstrate that momentum dominates the selectivity for hexadiene versus [2.2.2] bicyclohexane products.
Identifiers
38216753What OpenQuestion holds
Registered trials
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