ArticleMolecules (Basel, Switzerland)2025
Modeling of the General Trends of Reactivity and Regioselectivity in Cyclopentadiene-Nitroalkene Diels-Alder Reactions.
Article in Molecules (Basel, Switzerland), 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 10 papers.
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10 citing papers in PubMed.
- Tuning Cyclopentadiene Isomerization by Substituent Effects.Journal of molecular modeling · 2026Article
- On the Question of the Full Selective Synthesis of Potentially Bioactive of 2-(Molecules (Basel, Switzerland) · 2026Article
- On the Question of the Regio-, Stereoselectivity and the Molecular Mechanism of the (3+2) Cycloaddition Reaction Between (Molecules (Basel, Switzerland) · 2025Article
- Zwitterionic Pathway in the Diels-Alder Reaction: Solvent and Substituent Effects from ωB97XD/6-311G(d) Calculations.Molecules (Basel, Switzerland) · 2025Article
- A Mechanistic Insight into the Molecular Mechanism of the Thermal Decomposition of Nitroalkyl Phosphates: MEDT Computational Study.Materials (Basel, Switzerland) · 2025Article
- On the Question of the Application Potential and the Molecular Mechanism of the Formation of 1,3-Diaryl-5-Nitropyrazoles from Trichloromethylated Diarylnitropyrazolines.Molecules (Basel, Switzerland) · 2025Article
- Analysis of the Reactivity of Z-2-Ar-1-EWG-1-Nitroethene Molecular Segment in the Hetero Diels-Alder Reaction: Experimental and MEDT Quantum Chemical Study.Molecules (Basel, Switzerland) · 2025Article
- In Silico Study About Substituent Effects, Electronic Properties, and the Biological Potential of 1,3-Butadiene Analogues.International journal of molecular sciences · 2025Article
- On the Question of the Regio-Orientation, Stereo-Orientation and Molecular Mechanism in the Cascade Cycloaddition/Rearrangement/Elimination Processes Leading to Nitro-Substituted Thiopyran Analogs: DFT Computational Study.International journal of molecular sciences · 2025Article
- On the Question of the Course of the Hetero Diels-Alder Reactions BetweenMolecules (Basel, Switzerland) · 2025Article
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5 authors.
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Abstract
This study presents a theoretical investigation of the electronic properties of mono- and pentasubstituted cyclopentadiene analogs and variously substituted conjugated nitroalkenes bearing electron-donating and electron-withdrawing groups. Conceptual Density Functional Theory (CDFT) and Electron Localization Function (ELF) analyses were employed to characterize the global and local reactivity indices of the reactants. The obtained data provided insights into the nucleophilic and electrophilic nature of the investigated systems, allowing for the prediction of their reactivity patterns in Diels-Alder reactions. A reactivity model for conjugated alkenes toward cyclopentadienes was developed based on correlation analysis using Hammett substituent constants. This approach enabled the prediction of reaction polarity in (4+2) cycloaddition processes, providing insight into how the electronic effects of substituents influence the reaction course. These findings contribute to a deeper understanding of structure-reactivity relationships in Diels-Alder processes.
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