Mechanistic Aspects of [3+2] Cycloaddition Reaction of Trifluoroacetonitrile with Diarylnitrilimines in Light of Molecular Electron Density Theory Quantum Chemical Study
In this study, we investigated the [3+2] cycloaddition reaction of CF<sub>3</sub>CN (TFAN) with nitrilimine (NI) to produce 1,2,4-triazole and compared the resulting isomers. We determined the preferred reaction pathway by examining the electrophilic and nucleophilic properties of the reaction substrates, performing thermodynamic calculations for the individual pathways, and comparing them with the experimental results.
Authors
- Agnieszka Łapczuk-Krygier (ORCID: https://orcid.org/0000-0002-9419-1316)
- Mar Ríos‐Gutiérrez (ORCID: https://orcid.org/0000-0001-8894-2710)
Institutions
- Universitat de València (ES)
- Cracow University of Technology (PL)
Publication Details
- Journal
- Molecules
- Published
- 2024-12-29
- DOI
- https://doi.org/10.3390/molecules30010085
- Citations
- 5
- Primary Topic
- Organic Chemistry Cycloaddition Reactions
- Type
- article
- Field-Weighted Citation Impact
- 1.25
Funders
- Infrastruktura PL-Grid
- Academic Computer Centre Cyfronet, AGH University of Science and Technology