Nickel-Catalyzed Aldehyde-Alkene Coupling Reaction Data

Experimental and computational chemistry data supports a nickel-catalyzed cross-dehydrogenative coupling process 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 the correlation between calculated free energies of reaction and optimal experimental protocols for substrate combinations.
• Compare the performance and substrate-dependent complementarity of oxidants like di-tert-butyl peroxide and 2-bromo-1,3-bis(trifluoromethyl)benzene.
• Model the double hydrogen-atom-transfer (HAT) mechanism using quantum chemical estimates from the computational studies.
• Examine the interdependence of relative substrate concentrations demonstrated in the experimental protocol.

Strengths

• Includes both experimental results and computational quantum chemical estimates for mechanistic validation.
• Demonstrates an array of substrate combinations to show the reaction's scope.
• Provides comparative analysis of two different oxidants, highlighting substrate-dependent effects.

Limitations

• The dataset is relatively small at 76.6 MB, limiting the scale of analysis possible.
• Specific row counts, column structures, and sample data are unavailable, hindering immediate assessment of data shape and completeness.

Provenance

Source

figshare, authored by Ammar F. Ibrahim.

Collection Method

Data generated from laboratory experiments and computational chemistry studies for a published research study.

Freshness

Last updated on March 23, 2026.