An MEDT Study of the Reaction Mechanism and Selectivity of the Hetero-Diels-Alder Reaction Between 3-Methylene-2,4-Chromandione and Methyl Vinyl Ether.

Abderrazzak Bouhaoui, Aziz Moumad, Luis R Domingo, Latifa Bouissane

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Article in Molecules (Basel, Switzerland), 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.

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1 citing paper in PubMed.

Polarity‑controlled Lewis acid catalysis in the Diels-Alder reaction of cyclopentadiene and acrolein: a DFT and global electron density transfer (GEDT) analysis of BFJournal of molecular modeling · 2026
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4 authors.

Abderrazzak BouhaouiMolecular Chemistry, Materials and Catalysis Laboratory, Faculty of Sciences and Technologies, Sultan Moulay Slimane University, BP 523, Beni-Mellal 23000, Morocco.

Aziz MoumadMolecular Chemistry, Materials and Catalysis Laboratory, Faculty of Sciences and Technologies, Sultan Moulay Slimane University, BP 523, Beni-Mellal 23000, Morocco.

Luis R DomingoDepartment of Organic Chemistry, University of Valencia, Dr. Moliner 50, 46100 Burjassot, Valencia, Spain.ORCID 0000-0002-2023-0108

Latifa BouissaneMolecular Chemistry, Materials and Catalysis Laboratory, Faculty of Sciences and Technologies, Sultan Moulay Slimane University, BP 523, Beni-Mellal 23000, Morocco.ORCID 0000-0002-2231-1956

Funding

No grant is acknowledged in the PubMed record.

6 · The paper itself

Abstract

The hetero-Diels-Alder (HDA) reaction between the ambident heterodiene 3-methylene-2,4-chromandione (MCDO) and non-symmetric methyl vinyl ether (MVE) is investigated using the molecular electron density theory (MEDT) at the B3LYP/6-311G(d,p) computational level. The aim of this study is to gain insight into its molecular mechanism and to elucidate the factors that control the selectivity found experimentally. DFT-based reactivity indices reveal that MCDO exhibits strong electrophilic characteristics, while MVE displays a strong nucleophilic character. Meanwhile, the Parr function explains the

Indexed as

3-methylene-2,4-chromandioneambident heterodienehetero-Diels–Aldermethyl vinyl ethermolecular electron density theorypseudocyclic selectivityrelative interacting atomic energy

Identifiers

PMID39519750

DOI10.3390/molecules29215109

PMCPMC11547322

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