Planar Heterofluorene Dication Structure and Properties

X-ray diffraction analysis reveals a planar fused pentacyclic framework for a synthesized pyrazine dication. The dataset contains structural coordinates, atomic charges, and spectroscopic data like a near-UV absorption band at 367 nm and a calculated HOMO-LUMO gap of 3.27 eV. Author Chengyao Cao published this research data on figshare in April 2026.

Use Cases

• Analyze bond metrics and ADCH atomic charges to assess phosphorus-centered oxidation and dihydropyrazine-like character.
• Validate TD-DFT calculations of the π→π* excitation using the experimental near-UV absorption band at 367 nm.
• Correlate the irreversible reduction wave at -1.92 V vs Fc+/0 from cyclic voltammetry with the molecule's redox behavior.
• Use XYZ coordinate data to model the planar fused pentacyclic framework containing two annulated P–N five-membered rings.

Strengths

• Data includes multiple experimental validation methods: X-ray diffraction, cyclic voltammetry, and UV absorption spectroscopy.
• Specific quantitative metrics are provided, including a HOMO-LUMO gap of 3.27 eV and a reduction potential of -1.92 V.

Limitations

• The dataset is extremely small at 3.8 KB, representing a single synthesized molecule and its properties.
• No sample data or column descriptions are provided, making the exact data structure unclear.

Provenance

Source

figshare, authored by Chengyao Cao.

Collection Method

Data generated from laboratory synthesis, X-ray diffraction analysis, and computational chemistry (TD-DFT) calculations.

Time Range

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Freshness

Data was last updated in April 2026.

Geography

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