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A DFT study on the 1,3-dipolar cycloaddition reactions of C-(hetaryl) nitrones with methyl acrylate and vinyl acetate |
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| Authors: | Pedro Merino Tomas Tejero Giovanni Romeo |
| Institution: | a Departamento de Quimica Organica, Instituto de Ciencia de Materiales de Aragón, Universidad de Zaragoza, CSIC, Zaragoza E-50009, Spain b Dipartimento di Scienze Chimiche, Università di Catania, Viale Andrea Doria 6, Catania 95125, Italy c Dipartimento Farmaco-Chimico, Università di Messina, Viale SS. Annunziata, Messina 98168, Italy |
| Abstract: | The 1,3-dipolar cycloaddition of C-(hetaryl) nitrones with electron-poor and electron-rich alkenes is rationalized. The energetics of the cycloaddition reactions have been investigated through molecular orbital calculations at the B3LYP/6-31-G(d) theory level. By studying different reaction channels and reagent conformations the regio- and stereochemical preferences of the reaction are discussed. |
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