Redox Switching of Magnetic Anisotropy in Copper Verdazyl Complexes

4.4 KB of XYZ files contain molecular data for three copper(II) verdazyl complexes. The dataset includes high-field EPR-derived zero-field splitting parameters, such as D = 4.5 cm⁻¹ for the monocation and D = 1.5 cm⁻¹ for the dication. Connie Chi authored this dataset, which was last updated on April 9, 2026.

Use Cases

• Modeling magnetic anisotropy based on zero-field splitting parameters D and E/D.
• Training ML models to predict spin ground states (S = 1, S = 3/2) from molecular structure.
• Validating DFT calculations of exchange coupling in copper(II) radical ligand systems.
• Analyzing the relationship between redox state and Jahn-Teller distortion axes.

Strengths

• Includes specific, experimentally measured zero-field splitting parameters (e.g., D = 4.5 cm⁻¹).
• Covers three distinct redox states of the same copper complex for comparative analysis.
• Dataset is small (4.4 KB), enabling quick download and inspection.

Limitations

• Row count is unknown, which may limit suitability assessment.
• Column-level documentation is absent; field semantics must be inferred after download.
• The dataset's 4.4 KB size indicates a very limited scope, likely containing only core molecular data points.

Provenance

Source

figshare

Collection Method

Likely contains experimental and computational chemistry data from synthesis, HF-EPR measurements, and DFT calculations.

Freshness

Last updated 2026-04-09 23:44:30; freshness should be verified.