Quantum Chemical Spectra of an Acylated Anthocyanin Copigmentation Complex

A computational chemistry dataset from a research paper employing time-dependent density functional theory (TD-DFT) and second-order algebraic diagrammatic construction (ADC(2)) methodologies. It contains predicted absorption spectra for a natural anthocyanin with an intramolecular copigment in vacuum and a water solvent model. The work was authored by Juanjuan He and is available via the paperswithcode platform under an Open Access license.

Use Cases

• Benchmarking quantum chemical methods like ADC(2) and TD-DFT based on predicted absorption spectra.
• Studying the effect of intramolecular copigmentation on anthocyanin color stability based on spectral data.
• Modeling solvent effects on molecular spectra using the conductor-like screening model (COSMO).
• Developing predictive models for the spectroscopic properties of natural and synthetic dyes.

Strengths

• Data is derived from a peer-reviewed scientific investigation.
• The ADC(2) methodology is noted to adequately reproduce experimental spectra in water.
• The dataset focuses on a specific, chemically relevant intramolecular copigmentation complex.

Limitations

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

Provenance

Source

paperswithcode

Collection Method

Computational simulation using quantum chemical methodologies.