Synthesis and DFT Data for Sulfenylated Chromenes via HFIP-Mediated Cascade

A 50.0 MB dataset from figshare published by Rebecca Melen in May 2026 details a metal-free synthetic method. It includes experimental data for the synthesis and characterization of 3-sulfenyl-2H-chromenes, dihydroquinolines, and dihydronaphthalenes. Density Functional Theory (DFT) calculations are provided to support the proposed reaction mechanism involving hydrogen-bonding interactions in HFIP solvent.

Use Cases

• Validate and benchmark computational models for reaction mechanisms based on the provided DFT data.
• Analyze structure-property relationships for sulfenylated chromene derivatives based on the synthesis and characterization data.
• Reproduce or optimize the described HFIP-mediated cascade sulfenylation reaction based on the experimental procedures.

Strengths

• Includes both experimental synthesis data and supporting computational (DFT) data for mechanistic validation.
• Dataset is openly available under a CC-BY-4.0 license, permitting reuse with attribution.
• The description provides a specific chemical context, detailing the reaction of aryl propargyl ethers with N-arylthiosuccinimides.

Limitations

• Column-level documentation is absent; field semantics must be inferred after download.
• Row count is unknown, which may limit suitability assessment for statistical analysis.
• The 50.0 MB size suggests a small to moderate dataset, potentially limiting the scope of analysis.

Provenance

Source

figshare

Collection Method

Likely contains laboratory experimental data and computational chemistry outputs.

Freshness

Last updated 2026-05-15 13:40:52; freshness should be verified.