ArticleACS omega2024
Investigating the Reactivity and Selectivity of [3]Cumulenes via Double-Hybrid DFT.
Article in ACS omega, 2024. 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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Who cites it
1 citing paper in PubMed.
- The versatile world of cumulene chemistry.Chemical science · 2026Review
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Authors and funding
3 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
We present an initial foundational theoretical investigation into the reactivity of [3]cumulenes, identifying key factors influencing the reaction selectivity using DLPNO-ωB97X-2/Def2-QZVPP. Our study demonstrates moderate to high selectivity among the three double bonds in substituted [3]cumulenes. Specifically, the [4 + 2] cycloaddition reaction is kinetically favored at the terminal π-bonds and thermodynamically favored at the central π-bond. In certain tetrasubstituted [3]cumulenes, enhanced and reversed kinetic selectivity is predicted. Our findings elucidate the reversed selectivity in tetrafluoro[3]cumulene, attributed to the reduced cumulene distortion energy, and predict similar selectivity in tetramethoxy[3]cumulene due to thermodynamic influences. Future research will focus on additional kinetic factors to enhance the stability and practical application of [3]cumulenes in chemical synthesis.
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Registered trials
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