Mechanistic Aspects of [3+2] Cycloaddition Reaction of Trifluoroacetonitrile with Diarylnitrilimines in Light of Molecular Electron Density Theory Quantum Chemical Study

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 re...

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Bibliographic Details
Main Authors: Agnieszka Łapczuk, Mar Ríos-Gutiérrez
Format: Article
Language:English
Published: MDPI AG 2024-12-01
Series:Molecules
Subjects:
[3+2] cycloaddition
nitrilimine
reactivity
molecular mechanism
molecular electron density theory
1,2,4-triazole
Online Access:https://www.mdpi.com/1420-3049/30/1/85
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