Nickel-Catalyzed Aldehyde-Alkene Coupling Experimental Data

A 2026 study by Ammar F. Ibrahim presents experimental and computational data on a nickel-catalyzed cross-dehydrogenative coupling method for synthesizing β,γ-unsaturated ketones. The dataset includes results from an array of substrate combinations and comparative analysis of oxidants like di-tert-butyl peroxide. Computational studies provide quantum chemical estimates of thermodynamics for the proposed double hydrogen-atom-transfer mechanism.

Use Cases

• Analyze substrate combinations to identify optimal aldehyde and alkene pairings for the coupling reaction.
• Compare reaction outcomes using di-tert-butyl peroxide versus 2-bromo-1,3-bis(trifluoromethyl)benzene oxidants across different substrate concentrations.
• Correlate quantum chemical estimates of free energies for hydrogen-atom-transfer events with experimental protocol efficiency.
• Validate the proposed double hydrogen-atom-transfer mechanism using computational chemistry data from the study.

Strengths

• Includes both experimental results and computational quantum chemical estimates for mechanistic validation.
• Data is recent, last updated in March 2026.
• Covers an array of substrate combinations to demonstrate reaction scope.

Limitations

• The dataset is very small at 43.8 KB, indicating limited scope and likely a small number of data points.
• No column names or sample data are provided, making the exact structure and variables unknown.
• Data is specific to a single, novel catalytic method, limiting generalizability to other chemical systems.

Provenance

Source

figshare, authored by Ammar F. Ibrahim.

Collection Method

Generated from laboratory experiments and computational chemistry studies described in the research.

Time Range

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Freshness

2026-03-23

Geography

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