Coronene Radical Cation Dimer Crystallographic and DFT Data

Crystallographic data reveals a dimeric coronene radical cation with alternating interplanar contacts of 3.357(2) and 3.452(2) Å, indicative of pancake bonding. The dataset includes CIF files from a study combining experimental crystallography with finite cluster and periodic DFT calculations. It was authored by Rameswar Bhattacharjee and last updated on March 18, 2026.

Use Cases

• Modeling charge-regulated pi-stacking interactions based on crystallographic coordinates.
• Benchmarking density functional theory calculations against experimental structural parameters for radical dimers.
• Analyzing the relationship between molecular oxidation states and intermolecular distances from charge-distribution analyses.

Strengths

• Includes precise crystallographic measurements, such as interplanar distances of 3.357(2) and 3.452(2) Å.
• Data is validated by combined experimental (crystallography) and computational (DFT) analysis.
• The dataset is small (475.3 KB), facilitating quick download and inspection.

Limitations

• Row count and column-level documentation are absent; field semantics must be inferred after download.
• The dataset's scope is limited to a single chemical system (coronene radical cation dimer).

Provenance

Source

figshare

Collection Method

Experimental crystallography and computational density functional theory modeling.

Freshness

Last updated 2026-03-18 19:43:31; freshness should be verified.