ArticleACS omega2021
Ruthenium-Catalyzed [2 + 2] versus Homo Diels-Alder [2 + 2 + 2] Cycloadditions of Norbornadiene and Disubstituted Alkynes: A DFT Study.
Article in ACS omega, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.
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1 citing paper in PubMed.
- Catalytic endo-stereoselective [2+2] cycloaddition of norbornadienes with internal alkynes.Nature chemistry · 2026Article
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Abstract
The ruthenium-catalyzed [2 + 2] and homo Diels-Alder [2 + 2 + 2] cycloadditions of norbornadiene with disubstituted alkynes are investigated using density functional theory (DFT). These DFT calculations provide a mechanistic explanation for observed reactivity trends with different functional groups. Alkynyl phosphonates and norbornadiene form the [2 + 2 + 2] cycloadduct, while other functionalized alkynes afford the respective [2 + 2] cycloadduct, in excellent agreement with experimental results. The computational studies on the potential energy profiles of the cycloadditions show that the rate-determining step for the [2 + 2] cycloaddition is the final reductive elimination step, but the overall rate for the [2 + 2 + 2] cycloaddition is controlled by the initial oxidative cyclization. Two distinct mechanistic pathways for the [2 + 2 + 2] cycloaddition, cationic and neutral, are characterized and reveal that Cp*RuCl(COD) energetically prefers the cationic pathway.
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