Nickel-Catalyzed Acylation Reaction Data for Ketone Synthesis

44.1 KB ZIP file contains computational and experimental data on nickel-catalyzed acylation reactions. The dataset, authored by Sean J. Calvert and updated in March 2026, details ligand choices and mechanistic pathways for coupling alkyl and aryl bromides with aldehydes. Specific row and column counts are unknown.

Use Cases

• Analyze ligand choice (terpyridine vs. phenanthroline) effects on coupling yields for C(sp³) and C(sp²) bromides.
• Model the computational basis for ligand selection according to organobromide structural features.
• Study the thermal generation of acyl radicals via hydrogen atom transfer (HAT) with peroxide-based agents.
• Compare optimal conditions for reactions involving alkyl bromides versus aryl bromides.

Strengths

• Includes computational modeling data for mechanistic analysis.
• Details specific ligand systems (terpyridine and phenanthroline) for different substrate types.
• Published under a CC BY-NC 4.0 license for clear reuse terms.

Limitations

• Very small dataset at 44.1 KB, indicating limited experimental scope.
• No sample data or column definitions are provided, hindering immediate analysis.
• Focus is narrow, specific to nickel-catalyzed acylation of bromides.

Provenance

Source

figshare, authored by Sean J. Calvert.

Collection Method

Experimental and computational data from academic chemistry research.

Time Range

null

Freshness

Last updated March 2026.

Geography

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