ArticleRSC advances2026
Computational study of regio- and stereoselectivity in aza-diene cycloadditions with ethyl vinyl ether and methyl acrylate as ethylene derivatives.
Article in RSC advances, 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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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
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Authors and funding
4 authors.
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Abstract
Within the context of Molecular Electronic Density Theory (MEDT), this study investigates the hetero-Diels-Alder (HDA) reaction among aza-diene 1 and ethyl vinyl ether 2a (reaction 1) and methyl acrylate 2b (reaction 2) applying Density Functional Theory (DFT) simulations at the M06-2X/6-311+G(d,p) level of approximation. The results of the local reactivity indices analysis based on the Parr functions confirmed the regiochemistry experimentally observed. Exploration of potential energy surfaces (PESs) indicated the formation of 2-ethoxy-4-phenyl-3,4-dihydro-2
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