Brevianamide B: Chiroptical Spectroscopy and DFT Simulation Data

Chiroptical spectroscopy data for the fungal metabolite brevianamide B, including experimental electronic and vibrational circular dichroism spectra. The dataset includes comparisons with density functional theory simulations to assess techniques for determining absolute molecular configuration. The data was produced by Henry S. Rzepa and is associated with an open-access research paper.

Use Cases

• Comparing the reliability of VCD versus ECD for absolute configuration assignment based on spectral data.
• Validating density functional theory simulations against experimental chiroptical spectra.
• Investigating molecular aggregation states in solution based on spectral evidence discussed in the description.
• Assessing the application of VCD carbonyl multiplets for studying complex natural products.

Strengths

• Data supports a direct comparison between experimental ECD/VCD spectra and DFT simulations.
• The description provides a specific methodological conclusion about the relative reliability of VCD.

Limitations

• Row count is unknown, which may limit suitability assessment.
• Column-level documentation is absent; field semantics must be inferred after download.
• Last update date is unknown; freshness unverified.

Provenance

Source

paperswithcode

Collection Method

Associated with a research paper; likely contains spectroscopic measurements and computational outputs.