ArticleJournal of the American Chemical Society2023
Computational Design of a Tetrapericyclic Cycloaddition and the Nature of Potential Energy Surfaces with Multiple Bifurcations.
Article in Journal of the American Chemical Society, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 7 papers.
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Who cites it
7 citing papers in PubMed.
- Recovering the causal kinetic-thermodynamic relationship in asynchronous reactions.Chemical science · 2026Article
- Asymmetric Sulfhydryl-Substituted Squaraine Fluorophores for Sustained SIM Imaging in Live Cells.Journal of the American Chemical Society · 2026Article
- Divergent concerted and stepwise cycloadditions via enantioselective cross-conjugated iminium-ion catalysis.Nature communications · 2026Article
- Molecular Dynamics of the Davies Ambimodal C-H Functionalization/Cope Rearrangement Reaction.The Journal of organic chemistry · 2024Article
- Using the Theozyme Model to Study the Dynamical Mechanism of the Post-Transition State Bifurcation Reaction by NgnD Enzyme.Molecules (Basel, Switzerland) · 2024Article
- Analogies between photochemical reactions and ground-state post-transition-state bifurcations shed light on dynamical origins of selectivity.Nature chemistry · 2024Article
- Reaction dynamics as the missing puzzle piece: the origin of selectivity in oxazaborolidinium ion-catalysed reactions.Chemical science · 2023Article
Corrections and comments
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Authors and funding
5 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
An ambimodal transition state (TS) that leads to formation of four different pericyclic reaction products ([4 + 6]-, [2 + 8]-, [8 + 2]-, and [6 + 4]-cycloadducts) without any intervening minima has been designed and explored with DFT computations and quasiclassical molecular dynamics. Direct dynamics simulations propagated from the ambimodal TS show the evolution of trajectories to give the four cycloadducts. The topography of the PES is a key factor in product selectivity. A good correlation is observed between geometrical resemblance of the products to the ambimodal TS (measured by the RMSD) and the ratio of products formed in the dynamics simulations.
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Registered trials
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