Article ID Journal Published Year Pages File Type
5394208 Computational and Theoretical Chemistry 2013 6 Pages PDF
Abstract
► The aza-Diels-Alder reaction of cyclopentadiene with two propynyliminoglyoxylates was studied using DFT. ► There is an overall tendency for these systems to form exo cycloadducts. ► Gas phase calculations only allow the experimental evidence to be justified by thermodynamic considerations. ► Application of a solvation model selectively stabilizes the transition states located on the exo channels.
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Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry
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Aza-Diels-Alder addition of cyclopentadiene to propynyliminoglyoxylates
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