ArticleACS catalysis2022
A Combined DFT, Energy Decomposition, and Data Analysis Approach to Investigate the Relationship Between Noncovalent Interactions and Selectivity in a Flexible DABCOnium/Chiral Anion Catalyst System.
Article in ACS catalysis, 2022. 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.
- High-Throughput Screening and Interpretable Machine Learning for Rational Design of Bimetallic Catalysts for Methane Activation.Advanced science (Weinheim, Baden-Wurttemberg, Germany) · 2026Article
- Rapid Generation of Transition-State Conformer Ensembles via Constrained Distance Geometry.Journal of chemical information and modeling · 2026Article
- External electric fields drive the formation of P → C dative bonds.Chemical science · 2025Article
- On the gold(I)-catalyzed enantioselective addition of indole to diphenylallene via anion-binding catalysis.Tetrahedron letters · 2024Article
- A multifunctional flavoprotein monooxygenase HspB for hydroxylation and C-C cleavage of 6-hydroxy-3-succinoyl-pyridine.Applied and environmental microbiology · 2024Article
- Valence-isomer selective cycloaddition reaction of cycloheptatrienes-norcaradienes.Nature communications · 2024Article
- Catalysing (organo-)catalysis: Trends in the application of machine learning to enantioselective organocatalysis.Beilstein journal of organic chemistry · 2024Review
- Unraveling the Bürgi-Dunitz Angle with Precision: The Power of a Two-Dimensional Energy Decomposition Analysis.Journal of chemical theory and computation · 2023Article
- Photophysical properties of four-membered BNJournal of molecular modeling · 2023Article
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Authors and funding
7 authors.
Funding
Abstract
Developing strategies to study reactivity and selectivity in flexible catalyst systems has become an important topic of research. Herein, we report a combined experimental and computational study aimed at understanding the mechanistic role of an achiral DABCOnium cofactor in a regio- and enantiodivergent bromocyclization reaction. It was found that electron-deficient aryl substituents enable rigidified transition states via an anion-
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