Mechanistic Analysis of Bismuth-Chloride Effects in Palladium-Catalyzed Aldol Reactions

Kinetic, stoichiometric, and computational data from a study of a bismuth-palladium pincer complex catalyzing aldol-type coupling reactions. The dataset includes results from density functional theory calculations and microkinetic modeling to establish a design principle for suppressing thermodynamic trapping. It was authored by Gongfang Hu and last updated on 2026-05-18.

Use Cases

• Validate computational models of catalytic energy landscapes based on kinetic and stoichiometric studies.
• Analyze the role of chloride anions in enabling catalytic pathways based on systematic counterion comparisons.
• Compare catalytic activity between palladium and nickel metals based on experimental activity data.
• Study the mechanism of enolate formation and C–C/C–O bond formation based on DFT calculation results.

Strengths

• The dataset is underpinned by a detailed mechanistic study combining kinetic experiments and computational modeling.
• It provides a direct comparison of catalytic activity between palladium and nickel, as mentioned in the description.
• The data is associated with a specific, peer-reviewed research finding published on figshare.

Limitations

• The dataset is very small at 114.1 KB, indicating limited scope.
• Column-level documentation is absent; field semantics must be inferred after download.
• Row count is unknown, which may limit suitability assessment.

Provenance

Source

figshare

Collection Method

Likely contains experimental kinetic data and computational outputs from density functional theory calculations.

Freshness

Last updated 2026-05-18 11:05:31; freshness should be verified.