ArticleJournal of the American Chemical Society2020
Transition State Force Field for the Asymmetric Redox-Relay Heck Reaction.
Article in Journal of the American Chemical Society, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 9 papers.
What it found
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Who cites it
9 citing papers in PubMed.
- A substrate descriptor based approach for the prediction and understanding of the regioselectivity in caged catalyzed hydroformylation.Faraday discussions · 2023Article
- On the use of real-world datasets for reaction yield prediction.Chemical science · 2023Article
- Interrogating the thionium hydrogen bond as a noncovalent stereocontrolling interaction in chiral phosphate catalysis.Chemical science · 2022Article
- Article
- Proofreading experimentally assigned stereochemistry through Q2MM predictions in Pd-catalyzed allylic aminations.Nature communications · 2021Article
- Stereoselectivity Predictions for the Pd-Catalyzed 1,4-Conjugate Addition Using Quantum-Guided Molecular Mechanics.The Journal of organic chemistry · 2021Article
- Organic reactivity from mechanism to machine learning.Nature reviews. Chemistry · 2021Review
- Microsecond timescale MD simulations at the transition state ofChemical science · 2021Article
- Stereoselective Remote Functionalization via Palladium-Catalyzed Redox-Relay Heck Methodologies.Chemistry (Weinheim an der Bergstrasse, Germany) · 2021Review
Corrections and comments
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Authors and funding
6 authors.
Funding
Abstract
A transition state force field (TSFF) was developed using the quantum-guided molecular mechanics (Q2MM) method to describe the stereodetermining migratory insertion step of the enantioselective redox-relay Heck reaction for a range of multisubstituted alkenes. We show that the TSFF is highly predictive through an external validation of the TSFF against 151 experimentally determined stereoselectivities resulting in an
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Registered trials
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