A molecular electron density theory study of hydrogen bond catalysed polar Diels–Alder reactions of α,β-unsaturated carbonyl compounds

A molecular electron density theory study of hydrogen bond catalysed polar Diels–Alder reactions of α,β-unsaturated carbonyl compounds

The hydrogen bond (HB) catalysed Diels-Alder (DA) reactions of acrolein with cyclopentadiene have been investigated within the Molecular Electron Density Theory (MEDT) at the ωB97X-D/6-311G(d,p) computational level. The formation of HBs increases the electrophilicity of these species, suggesting an...

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Bibliographic Details
Main Authors: Luis R. Domingo, Patricia Pérez, Mar Ríos-Gutiérrez, M. José Aurell
Format: Article
Language:English
Published: Elsevier 2024-06-01
Series:Tetrahedron Chem
Subjects:
Diels-Alder reactions
Hydrogen bonds
Catalysis
Stereoselectivity
Molecular electron density theory
Online Access:http://www.sciencedirect.com/science/article/pii/S2666951X24000032

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http://www.sciencedirect.com/science/article/pii/S2666951X24000032

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