DFT_DP4+ Structures for Gaussian DFT Computations and DP4+ NMR Analyses

112.8 MB of computational chemistry data for analyzing complex polycyclic products from vinyl-substituted arene and benzyne reactions. The dataset, authored by Thomas Hoye and last updated in June 2026, likely contains structures for Gaussian DFT computations and DP4+ NMR analyses. These reactions can form as many as five new rings and include unexpected modes of reactivity like ene reactions and [2+2] cycloadditions.

Use Cases

• Validate computational methods for predicting NMR spectra based on the provided DFT_DP4+ structures.
• Study reaction mechanisms and unexpected reactivity modes like ene reactions and [2+2] cycloadditions described in the abstract.
• Train or benchmark machine learning models for predicting the properties of complex, helical polycyclic compounds.
• Perform conformational analysis on the structurally complex, polycyclic products mentioned in the description.

Strengths

• Dataset size is 112.8 MB, indicating a medium-scale collection of computational data.
• Data is associated with a specific, detailed research context describing reactions that can form up to five new rings.
• Released under a permissive CC-BY-4.0 license, facilitating reuse and sharing.

Limitations

• Row count and specific column definitions are unknown, which limits suitability assessment.
• Column-level documentation is absent; field semantics must be inferred after download.
• Description metadata is limited; actual data quality requires manual inspection after download.

Provenance

Source

Thomas Hoye via figshare

Collection Method

Likely generated from Gaussian DFT computations and subsequent DP4+ NMR analysis of synthesized organic compounds.

Freshness

Last updated 2026-06-03 20:42:28; freshness should be verified.