https://www.selleckchem.com/pr....oducts/msc2530818.ht
The possible mechanisms and origin of selectivities in N-heterocyclic carbene (NHC)-catalyzed reactions of an aliphatic ester with aminochalcone were studied using density functional theory. Herein, a general mechanistic map involving various types of possible intermediates was discovered, and the corresponding chemoselective pathways were systematically investigated. Based on the computational results, the most energetically favorable reaction pathway mainly involved in the following processes formation of a homoenolate intermediate
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