ArticleACS omega2026
Benchmarking DFT for Chain-Length and Water Effects in Thermal Conia-Ene Cyclization.
Article in ACS omega, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
Reliable density functional theory (DFT) methods for thermally driven cyclization reactions remain insufficiently established, particularly for systems in which proton transfer, conformational preorganization, and weak environmental effects jointly shape the energy landscape. Here, we present a systematic benchmark of DFT exchange-correlation functional/basis-set combinations against CCSD-(T) reference energies for the thermal Conia-Ene cyclization, using chain length and explicit water assistance as chemically relevant probes of functional performance. Representative reaction profiles were constructed for two model substrates (hex-5-ynal and hept-6-ynal), considering pathways with and without explicit water, in both gas phase and implicit solvent. The reaction proceeds stepwise through enolization followed by cyclization, with enolization defining the intrinsic kinetic bottleneck in the water-free pathway (ca. 70 kcal mol
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