ArticleMolecules (Basel, Switzerland)2020
Unveiling the Different Chemical Reactivity of Diphenyl Nitrilimine and Phenyl Nitrile Oxide in [3+2] Cycloaddition Reactions with (R)-Carvone through the Molecular Electron Density Theory.
Article in Molecules (Basel, Switzerland), 2020. 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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Who cites it
11 citing papers in PubMed.
- 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
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- Mechanistic Aspects of [3+2] Cycloaddition Reaction of Trifluoroacetonitrile with Diarylnitrilimines in Light of Molecular Electron Density Theory Quantum Chemical Study.Molecules (Basel, Switzerland) · 2024Article
- Article
- Effect of hydrogen bonds and CFJournal of molecular modeling · 2022Article
- New 1,2,3-Triazoles from (R)-Carvone: Synthesis, DFT Mechanistic Study and In Vitro Cytotoxic Evaluation.Molecules (Basel, Switzerland) · 2022Article
- New bis-isoxazole with monoterpenic skeleton: regioselective synthesis, spectroscopic investigation, electrochemical, and density functional theory (DFT) studies.Turkish journal of chemistry · 2022Article
- The Participation of 3,3,3-Trichloro-1-nitroprop-1-ene in the [3 + 2] Cycloaddition Reaction with Selected NitrileMolecules (Basel, Switzerland) · 2021Article
- Computational Approaches to Molecular Properties, Chemical Reactivity, and Drug Virtual Screening.Molecules (Basel, Switzerland) · 2020Article
- Article
- Deciphering the Curly Arrow Representation and Electron Flow for the 1,3-Dipolar Rearrangement between Acetonitrile Oxide and (1ACS omega · 2020Article
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5 authors.
Funding
Abstract
The [3+2] cycloaddition (32CA) reactions of diphenyl nitrilimine and phenyl nitrile oxide with (R)-carvone have been studied within the Molecular Electron Density Theory (MEDT). Electron localisation function (ELF) analysis of these three-atom-components (TACs) permits its characterisation as carbenoid and zwitterionic TACs, thus having a different reactivity. The analysis of the conceptual Density Functional Theory ( DFT) indices accounts for the very low polar character of these 32CA reactions, while analysis of the DFT energies accounts for the opposite chemoselectivity experimentally observed. Topological analysis of the ELF along the single bond formation makes it possible to characterise the mechanisms of these 32CA reactions as
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