An unexpected route of alkylation of 7-substituted (dinitro)([1,2,4]triazolo[4,3-a][1,3,5]triazin-5-yl)methanides with allyl and benzyl bromide

Golovina, Olga V.; Shiryaev, Andrei K.; Bakharev, Vladimir V.

doi:10.1007/s10593-023-03237-4

Chem Heterocycl Comp

2023

DOI: 10.1007/s10593-023-03237-4

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An unexpected route of alkylation of 7-substituted (dinitro)([1,2,4]triazolo[4,3-a][1,3,5]triazin-5-yl)methanides with allyl and benzyl bromide

Olga V. Golovina,

Andrei K. Shiryaev,

Vladimir V. Bakharev

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2024

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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

Łapczuk,

Ríos-Gutiérrez

2024

Molecules

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In this study, we investigated the [3+2] cycloaddition reaction of CF3CN (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.

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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

Łapczuk,

Ríos-Gutiérrez

2024

Molecules

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An unexpected route of alkylation of 7-substituted (dinitro)([1,2,4]triazolo[4,3-a][1,3,5]triazin-5-yl)methanides with allyl and benzyl bromide

Cited by 1 publication

References 19 publications

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

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