Metal-Free Site-Selective Functionalization with Cyclic Diaryl λ3^{-Chloranes: Suppression of Benzyne Formation for Ligand-Coupling Reactions}

Chemical Science, Journal Year: 2024, Volume and Issue: unknown

Published: Jan. 1, 2024

While hypervalent halogens are versatile reagents enabling diverse reactions in organic synthesis, the utility of chlorine compounds, particularly cyclic λ

Language: Английский

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Predicting bond dissociation energies of cyclic hypervalent halogen reagents using DFT calculations and graph attention network model

Beilstein Journal of Organic Chemistry, Journal Year: 2024, Volume and Issue: 20, P. 1444 - 1452

Published: June 28, 2024

Although hypervalent iodine(III) reagents have become staples in organic chemistry, the exploration of their isoelectronic counterparts, namely bromine(III) and chlorine(III) reagents, has been relatively limited, partly due to challenges synthesizing stabilizing these compounds. In this study, we conduct a thorough examination both homolytic heterolytic bond dissociation energies (BDEs) critical for assessing chemical stability functional group transfer capability cyclic halogen compounds using density theory (DFT) analysis. A moderate linear correlation was observed between BDEs across different centers, while strong noted among centers. Furthermore, developed predictive model machine learning algorithms. The results study could aid estimating capabilities thereby facilitating development.

Language: Английский

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Synthesis of Stable Hypervalent Bromine(III) Complexes by in Situ Oxidation with Lewis Acids Containing sp-Hybridized Nitrogen

Organic Letters, Journal Year: 2024, Volume and Issue: 26(46), P. 10025 - 10029

Published: Nov. 11, 2024

Stable hypervalent bromine(III) compounds were synthesized via aryl bromine oxidation with

Language: Английский

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