ArticleRoyal Society open science2018
Theoretical investigation of Banert cascade reaction.
Article in Royal Society open science, 2018. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 papers.
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Who cites it
4 citing papers in PubMed.
- Intercepting the Banert cascade with nucleophilic fluorine: direct access to α-fluorinatedChemical communications (Cambridge, England) · 2021Article
- Silver Mediated Banert Cascade with Carbon Nucleophiles.Organic letters · 2021Article
- Divergent Mechanisms of the Banert Cascade with Propargyl Azides.The Journal of organic chemistry · 2020Article
- Allylic azides: synthesis, reactivity, and the Winstein rearrangement.Organic & biomolecular chemistry · 2019Review
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Authors and funding
2 authors.
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Abstract
Computational inside of Banert cascade reaction for triazole formation is studied with B3LYP/6-31G(d,p) level of theory. The reaction proceeds mainly by SN2 initial chloride displacement rather than SN2'-type attack. Furthermore, according to the rate of reaction calculation, SN2 displacement is much faster than SN2' displacement in the order of 8. The [3,3]-sigmatropic rearrangement for the conversion of propargyl azide into triazafulvene has been proved as the rate-determining step having highest activation energy parameter. Solvent effect on total course of reaction has been found negligible. Furthermore, effects of different density functional theory functionals and functional groups on activation energies of [3,3]-sigmatropic rearrangement of propargyl azide were also studied. BHHLYP,
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