Computational and Experimental Data for 600+ Bisphosphine Ligand Catalysts

Over 600 bisphosphine ligands from the ReaLigands library were screened using density functional theory calculations, data science, and experimental validation for transfer hydroformylation catalysis. The dataset contains computational and experimental results from a study by Jyothish Joy, published in 2026, aimed at identifying new Rhodium-based catalysts. It integrates DFT-calculated properties with experimental reactivity data to map the chemical space of potential catalysts.

Use Cases

• Analyze DFT-calculated properties across the 600+ bisphosphine ligands to identify structural features correlating with high catalytic reactivity.
• Map the interpretable chemical space of ligands from the ReaLigands library to guide the design of new transfer hydroformylation catalysts.
• Validate computational screening predictions by comparing DFT calculation results with subsequent experimental synthesis and validation data.
• Screen commercially available and common bisphosphines against experimental performance metrics to establish baseline activity.

Strengths

• Dataset is derived from a multi-method study combining DFT calculations, data science, and experimental validation, providing a robust foundation.
• Includes screening data for over 600 bisphosphine ligands, offering a broad exploration of chemical space.
• Results are directly validated by subsequent experimental synthesis, linking computational predictions to real-world performance.

Limitations

• The dataset is very small at 84.9 KB, indicating limited scope and likely a summary of results rather than raw computational or experimental records.
• Specific data structure, column definitions, and sample data are unavailable, complicating direct analysis without further context from the associated publication.
• Focus is exclusively on bisphosphine ligands for Rhodium-catalyzed transfer hydroformylation, limiting generalizability to other catalytic systems.

Provenance

Source

figshare, authored by Jyothish Joy.

Collection Method

Generated through density functional theory (DFT) calculations, data science analysis, and experimental screening/synthesis.

Freshness

Last updated March 2026.