ArticleJournal of molecular modeling2023
A DFT study on substituents, solvent, and temperature effect and mechanism of Diels-Alder reaction of hexafluoro-2-butyne with furan.
Article in Journal of molecular modeling, 2023. 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.
- Study on low-rank coal flotation collector screening and performance based on molecular polarity index.Journal of molecular modeling · 2024Article
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6 authors.
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Abstract
contextFuran and its derivatives constitute a vital class of heterocyclic chemistry used widely in organic synthesis via Diels-Alder reactions. As fluorine incorporation has been of great interest due to the limited possible pathways, the present study on [4 + 2] cycloaddition Diels-Alder reaction, between hexafluoro-2-butyne and 2-substituted (NH
methodsThe reaction was theoretically investigated using B3LYP hybrid functional with 6-311 + G(d,p) basis sets, in gas phase and under different solvent conditions like water, acetonitrile, and THF. The transition state structures of the adduct were optimized at the lower basis set B3LYP/6-31 + G(d,p) as well as at the higher basis set B3LYP/6-311 + G(d,p) level. The changes in Gibbs energy (∆G) for the formation of products at different temperatures and in various solvents have been calculated at B3LYP/6-311 + G(d,p) level.
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