ArticleJournal of the American Chemical Society2020
Unveiling the Delicate Balance of Steric and Dispersion Interactions in Organocatalysis Using High-Level Computational Methods.
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 35 papers.
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Who cites it
35 citing papers in PubMed.
- London Dispersion in Confined Chiral Ion-Pair Asymmetric Catalysis: From Background Interaction to Design Principle.Accounts of chemical research · 2026Article
- Separated Energy Domains in the Sequential Hydration of a Benzonitrile Radical Cation.Precision chemistry · 2026Article
- Asymmetric Carbonium Ion Catalysis: The Intramolecular Hydroalkoxylation of Cyclopropanes.Journal of the American Chemical Society · 2026Article
- Analyzing the Solvent Effects in Palladium/The journal of physical chemistry. B · 2026Article
- Deciphering Asymmetric Induction in Photoredox Catalysis by Chiral Counteranions.ACS catalysis · 2026Article
- Synergistic potential of clindamycin hydrochloride loaded on zinc oxide nanoparticles: A novel approach to combat multidrug-resistant infections.Scientific reports · 2025Article
- Elucidating Ligand-Dependent Selectivities in Pd-Catalyzed C-H Activations.Angewandte Chemie (International ed. in English) · 2025Article
- Catalytic Enantioselective Diels-Alder Reaction of Dienes with Acyclic and α,β- and β,β-Disubstituted Enones.Journal of the American Chemical Society · 2025Article
- LEDAW: An Integrated Software Suite with GUI for Automating Local Energy Decomposition Analysis of Molecular Interactions.Journal of chemical information and modeling · 2025Article
- London Dispersion as a Design Element in Molecular Catalysis.Journal of the American Chemical Society · 2025Review
- Enantioselective Photochemical Generation of a Short-Lived, Twisted Cycloheptenone Isomer: Catalytic Formation, Detection, and Consecutive Chemistry.Angewandte Chemie (International ed. in English) · 2025Article
- From Reagent to Catalyst: Dispersion-Driven Design of a General Asymmetric Transfer Hydrogenation Catalyst.Journal of the American Chemical Society · 2025Article
- Dirhodium Complexes Heterochiral-at-the-Metal Centers: An Alternative Type of Paddlewheel Catalyst for Asymmetric Synthesis.Journal of the American Chemical Society · 2025Article
- The Elusive Ternary Intermediates of Chiral Phosphoric Acids in Ion Pair Catalysis─Structures, Conformations, and Aggregation.Journal of the American Chemical Society · 2025Article
- Catalytic Enantioselective Synthesis of 1,4-(Hetero) Dicarbonyl Compounds through α-Carbonyl Umpolung.Journal of the American Chemical Society · 2025Article
- Emerging Conformational-Analysis Protocols from the RTCONF55-16K Reaction Thermochemistry Conformational Benchmark Set.Journal of chemical theory and computation · 2024Article
- Local Energy Decomposition Analysis of London Dispersion Effects: From Simple Model Dimers to Complex Biomolecular Assemblies.Accounts of chemical research · 2024Article
- Article
- Dimerization of confined Brønsted acids in enantioselective organocatalytic reactions.Chemical science · 2023Article
- Molecular Understanding and Practical In Silico Catalyst Design in Computational Organocatalysis and Phase Transfer Catalysis-Challenges and Opportunities.Molecules (Basel, Switzerland) · 2023Review
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Authors and funding
4 authors.
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No grant is acknowledged in the PubMed record.
Abstract
High-level quantum electronic structure calculations are used to provide a deep insight into the mechanism and stereocontrolling factors of two recently developed catalytic asymmetric Diels-Alder (DA) reactions of cinnamate esters with cyclopentadiene. The reactions employ two structurally and electronically very different in situ silylated enantiopure Lewis acid organocatalysts: i.e., binaphthyl-allyl-tetrasulfone (BALT) and imidodiphosphorimidate (IDPi). Each of these catalysts activates only specific substrates in an enantioselective fashion. Emphasis is placed on identifying and quantifying the key noncovalent interactions responsible for the selectivity of these transformations, with the final aim of aiding in the development of designing principles for catalysts with a broader scope. Our results shed light into the mechanism through which the catalyst architecture determines the selectivity of these transformations via a delicate balance of dispersion and steric interactions.
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