ArticleMolecules (Basel, Switzerland)2024
Revealing the Critical Role of Global Electron Density Transfer in the Reaction Rate of Polar Organic Reactions within Molecular Electron Density Theory.
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 11 papers.
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11 citing papers in PubMed, 12 citations in OpenAlex.
- Diels-Alder Reactions in [PdInorganic chemistry · 2026Article
- 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 · 2026Article
- Insights into the mechanism, selectivity, solvent, and temperature effect in the Diels-Alder reactions of 2,5-bis(hydroxymethyl)furan and maleimides derivatives leading to anticancer norcantharimide derivatives: an MEDT study.Journal of molecular modeling · 2026Article
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- Experimental and MEDT Study of Sydnone-Alkyne Cycloaddition-Based Synthesis of 1,4-Disubstituted Pyrazoles and In Silico Investigation of Their Binding to HCV and HIV Proteins.Molecules (Basel, Switzerland) · 2026Article
- Indenoquinoxaline-Based Spiro-Heterocycles: Synthesis, Structural Characterization, MEDT Study, and Dual Inhibition of Kinase-Related Enzymes EGFR and VEGFR2.Chemistry & biodiversity · 2026Article
- Thermal [2+2] Cycloaddition Reactions of Perfluorobicyclo[2.2.0]hex-1(4)-ene with Ethylene, Benzene and Styrene: A MEDT Perspective.Materials (Basel, Switzerland) · 2025Article
- Unveiling the Role of the Lewis Acids in the Acceleration of Alder-Ene Reactions: A Molecular Electron Density Theory Study.Molecules (Basel, Switzerland) · 2025Article
- A Comprehensive Study of the Synthesis, Spectral Characteristics, Quantum-Chemical Molecular Electron Density Theory, and In Silico Future Perspective of Novel CBrMolecules (Basel, Switzerland) · 2025Article
- Intramolecular Versus Intermolecular Diels-Alder Reactions: Insights from Molecular Electron Density Theory.Molecules (Basel, Switzerland) · 2025Article
- 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.Molecules (Basel, Switzerland) · 2024Article
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2 authors at 1 institution in 1 country.
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Abstract
The critical role of global electron density transfer (GEDT) in increasing the reaction rate of polar organic reactions has been studied within the framework of Molecular Electron Density Theory (MEDT). To this end, the series of the polar Diels-Alder (P-DA) reactions of cyclopentadiene with cyanoethylene derivatives, for which experimental kinetic data are available, have been chosen. A complete linear correlation between the computed activation Gibbs free energies and the GEDT taking place at the polar transition state structures (TSs) is found; the higher the GEDT at the TS, the lower the activation Gibbs free energy. An interacting quantum atoms energy partitioning analysis allows for establishing a complete linear correlation between the electronic stabilization of the electrophilic ethylene frameworks and the GEDT taking place at the polar TSs. This finding supports Parr's proposal for the definition of the electrophilicity ω index. The present MEDT study establishes the critical role of the GEDT in the acceleration of polar reactions, since the electronic stabilization of the electrophilic framework with the electron density gain is greater than the destabilization of the nucleophilic one, making a net favorable electronic contribution to the decrease in the activation energy.
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