Photoinduced Halogen Bond Assisted Biaryl Synthesis via 1,4-Aryl Migration

Experimental and computational data for a photoinduced, catalyst-free synthesis of biaryl compounds. The dataset includes results from mechanistic investigations using TEMPO trapping, EPR spectroscopy, UV–vis, NMR, and DFT calculations. It was authored by Vijay Kumar Simhadri and last updated on April 30, 2026.

Use Cases

• Training ML models to predict reaction outcomes based on spectroscopic and computational features mentioned in the description
• Benchmarking computational chemistry methods against experimental EPR and NMR data described
• Analyzing structure-activity relationships for biaryl compounds synthesized via the described radical pathway

Strengths

• Dataset size is 69.5 MB, indicating a substantive collection of files.
• Description details multiple experimental validation methods (TEMPO, EPR, UV–vis, NMR) and DFT calculations.

Limitations

• Row count and specific column definitions are unknown, limiting suitability assessment.
• Column-level documentation is absent; field semantics must be inferred after download.

Provenance

Source

figshare

Collection Method

Likely contains experimental and computational chemistry data generated from the described synthesis and mechanistic studies.

Freshness

Last updated 2026-04-30 20:29:43; freshness should be verified.