ReviewInternational journal of molecular sciences2024
Density Functional Theory Calculations: A Useful Tool to Investigate Mechanisms of 1,3-Dipolar Cycloaddition Reactions.
Review in International journal of molecular sciences, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 7 papers.
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Who cites it
7 citing papers in PubMed.
- 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
- 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
- In Silico Study About Substituent Effects, Electronic Properties, and the Biological Potential of 1,3-Butadiene Analogues.International journal of molecular sciences · 2025Article
- Study of 1,3-Dipolar Cycloaddition Between 4-Acyl-1H-pyrrole-2,3-diones Fused at the [e]-Side with a Heterocyclic Moiety and Diphenylnitrone: A Comprehensive MEDT, Docking Approach and MD Simulation.Molecules (Basel, Switzerland) · 2025Article
- Initial Examinations of the Diastereoselectivity and Chemoselectivity of Intramolecular Silyl Nitronate [3+2] Cycloadditions with Alkenyl/Alkynyl Nitroethers.Molecules (Basel, Switzerland) · 2024Article
- Novel, Speedy, and Eco-Friendly Carboxymethyl Cellulose-Nitrogen Doped Carbon Dots Biosensors with DFT Calculations, Molecular Docking, and Experimental Validation.Gels (Basel, Switzerland) · 2024Article
- Design of New Schiff Bases and Their Heavy Metal Ion Complexes for Environmental Applications: A Molecular Dynamics and Density Function Theory Study.International journal of molecular sciences · 2024Article
Corrections and comments
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Authors and funding
2 authors.
Funding
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Abstract
The present review contains a representative sampling of mechanistic studies, which have appeared in the literature in the last 5 years, on 1,3-dipolar cycloaddition reactions, using DFT calculations. Attention is focused on the mechanistic insights into 1,3-dipoles of propargyl/allenyl type and allyl type such as aza-ylides, nitrile oxides and azomethyne ylides and nitrones, respectively. The important role played by various metal-chiral-ligand complexes and the use of chiral eductors in promoting the site-, regio-, diastereo- and enatioselectivity of the reaction are also outlined.
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