NMR and DFT Data for Mechanochemical Benzotriazole Synthesis

Ryan Kwok's dataset contains NMR spectra and computational DFT data supporting a study on mechanochemical synthesis. The dataset is 136.8 MB in size and was last updated on May 12, 2026. It is shared under a CC-BY-4.0 license on the figshare platform.

Use Cases

• Validate reaction outcomes based on NMR spectra data mentioned in the description
• Perform computational analysis based on DFT data mentioned in the description
• Study regioselectivity in organic synthesis based on the experimental data mentioned in the description

Strengths

• Dataset size is 136.8 MB, indicating substantial supporting data.
• Includes both experimental (NMR) and computational (DFT) data types.

Limitations

• 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 and computational results from a research study.

Freshness

Last updated 2026-05-12 03:22:49; freshness should be verified.