ArticleThe journal of physical chemistry letters2024
Overcoming the Pitfalls of Computing Reaction Selectivity from Ensembles of Transition States.
Article in The journal of physical chemistry letters, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 9 papers.
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Who cites it
9 citing papers in PubMed.
- Stereoselective Biotransformation: Transfer of Learning to Advance Drug Metabolism and Biocatalysis.Angewandte Chemie (International ed. in English) · 2026Review
- Clarifying Stereochemical Outcomes in Radical-Initiated Vinyl Cyclopropane Cycloadditions within the Beckwith-Houk Framework.Organic chemistry frontiers : an international journal of organic chemistry · 2026Article
- Predicting Enantioselectivity via Kinetic Simulations on Gigantic Reaction Path Networks.ACS central science · 2026Article
- Rapid Generation of Transition-State Conformer Ensembles via Constrained Distance Geometry.Journal of chemical information and modeling · 2026Article
- Article
- DFT Benchmarking for [FeACS omega · 2025Article
- Data-Driven Virtual Screening of Conformational Ensembles of Transition-Metal Complexes.Journal of chemical theory and computation · 2025Article
- Enantioselective acyl-trifluoromethylation of olefins by bulky thiazolium carbene catalysis.Nature communications · 2025Article
- Enantiospecific Synthesis of Planar Chiral Rhodium and Iridium Cyclopentadienyl Complexes: Enabling Streamlined and Computer-Guided Access to Highly Selective Catalysts for Asymmetric C-H Functionalizations.Journal of the American Chemical Society · 2024Article
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Authors and funding
3 authors.
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Abstract
The prediction of reaction selectivity is a challenging task for computational chemistry, not only because many molecules adopt multiple conformations but also due to the exponential relationship between effective activation energies and rate constants. To account for molecular flexibility, an increasing number of methods exist that generate conformational ensembles of transition state (TS) structures. Typically, these TS ensembles are Boltzmann weighted and used to compute selectivity assuming Curtin-Hammett conditions. This strategy, however, can lead to erroneous predictions if the appropriate filtering of the conformer ensembles is not conducted. Here, we demonstrate how any possible selectivity can be obtained by processing the same sets of TS ensembles for a model reaction. To address the burdensome filtering task in a consistent and automated way, we introduce
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