Periodic Trends in Ligand Effects on Palladium-Carbon-Fluorine Reductive Elimination

215.8 KB of computational data evaluating a suite of isosteric trialkylphosphine ligands for a model C(sp2)–F reductive elimination reaction from palladium complexes. The dataset, authored by Anthony R. Scavuzzo and shared on figshare, correlates reaction energy barriers with electrostatic, polarizability, dispersion, and inductive parameters. It was last updated on April 23, 2026.

Use Cases

• Training models to predict reaction energy barriers based on ligand electronic parameters.
• Benchmarking computational methods for evaluating substituent effects in transition metal catalysis.
• Analyzing the relationship between ligand donicity and electron-withdrawing ability in diamondoid fragments.

Strengths

• Data is focused on a specific, challenging model reaction (C(sp2)–F reductive elimination) for clear comparative analysis.
• Evaluates a systematic suite of ligands with isosteric diamondoid fragments to isolate electronic effects.
• File size of 215.8 KB indicates a compact, likely well-defined dataset.

Limitations

• Row count is unknown, which may limit suitability assessment for large-scale ML tasks.
• Column-level documentation is absent; field semantics must be inferred after download.
• The dataset's 215.8 KB size suggests a limited scope, potentially containing results from a single computational study.

Provenance

Source

figshare

Collection Method

Computational evaluation and parametrization of ligand suites, as described.

Freshness

Last updated 2026-04-23 20:43:35; freshness should be verified.