ArticleACS omega2022
Effect of Propargylic Substituents on Enantioselectivity and Reactivity in Ruthenium-Catalyzed Propargylic Substitution Reactions: A DFT Study.
Article in ACS omega, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.
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3 citing papers in PubMed, 6 citations in OpenAlex.
- Enantioselectivity in Transition Metal Catalyzed Propargylic Substitution Reactions: A Theoretical Perspective.Chemistry (Weinheim an der Bergstrasse, Germany) · 2026Review
- Enantioselective propargylic amination and related tandem sequences to α-tertiary ethynylamines and azacycles.Nature chemistry · 2024Article
- Interplay of diruthenium catalyst in controlling enantioselective propargylic substitution reactions with visible light-generated alkyl radicals.Nature communications · 2023Article
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Authors and funding
5 authors at 2 institutions in 1 country.
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No grant is acknowledged in the PubMed record.
Abstract
We recently proposed a transition-state model for asymmetric propargylic substitution reactions of propargylic alcohols catalyzed by optically active thiolate-bridged diruthenium complexes [Chem. - Asian J.2021, 16, 3760-3766]. In the present study, we further examined the effects of propargylic substituents on both enantioselectivity and reactivity in the propargylic substitution reactions via ωB97X-D-level density functional theory (DFT) calculations. When the propargylic alcohol bears a methyl group at the propargylic position, we obtained results that contrast with the result of our previous study on propargylic alcohols without methyl groups. This result indicates that methyl group substitution at the propargylic position reverses the stereoselectivity. Substitution of a trifluoromethyl group for a methyl group was suggested to result in higher enantioselectivity. The obtained results are consistent with the experimental study on enantioselective propargylic phosphinylation reactions reported by our group.
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Registered trials
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