Cyclo[25]carbon: Computational Data on Anti-Aromaticity and Electron Behavior

A 30.3 KB Excel dataset containing computational results for the cyclo[25]carbon molecule (C25). The data, uploaded by Yonggang Wu in April 2026, includes first-principles calculations on electronic structure, magnetic response, and thermodynamic stability to analyze its antiaromatic character and phase-frustrated π-electron behavior.

Use Cases

• Analyzing bond-length and bond-angle alternation patterns in odd-membered carbon rings based on the described structural sensitivity.
• Investigating phase-frustrated π conjugation and induced ring currents based on the ACID, NICS, and ICSS analyses mentioned.
• Studying the thermodynamic stability and thermally robust weak antiaromaticity of C25 based on AIMD trajectory sampling described.
• Modeling excited-state behavior and π → π* transitions based on the absorption features discussed.

Strengths

• Data is derived from extensive first-principles calculations as stated in the description.
• Focuses on the largest odd-membered cyclocarbon ring (C25) synthesized to date, providing a unique case study.
• File size is 30.3 KB, indicating a compact and likely focused dataset.

Limitations

• Column-level documentation is absent; field semantics must be inferred after download.
• Row count is unknown, which may limit suitability assessment for statistical analysis.
• The dataset's scope is limited to computational results for a single molecule (C25).

Provenance

Source

figshare, uploaded by Yonggang Wu.

Collection Method

First-principles calculations (ground-state electronic structure, magnetic response, thermodynamic stability, excited-state).

Time Range

Analysis is based on the recent synthesis of cyclo[25]carbon, but no specific temporal coverage for the data is provided.

Freshness

Last updated 2026-04-22 19:34:33; freshness should be verified.

Geography

null