Iron Complexes with Dual Dearomatized PNPN Ligand Structures

54.1 KB of XYZ format files containing molecular structure data for iron complexes. The dataset, authored by Stefan Weber and last updated on 2026-04-11, describes the synthesis and electronic structure of iron complexes stabilized by a macrocyclic PNPN ligand.

Use Cases

• Modeling electronic structures of transition metal complexes based on spectroscopic data mentioned in the description
• Analyzing ligand substitution reactivity for iron complexes based on the described reactivity studies
• Computational validation of spectroscopic results (NMR, Mössbauer) for dual dearomatized systems

Strengths

• Dataset is 54.1 KB, indicating a focused and manageable download size.
• Includes spectroscopic (NMR, Mössbauer) and computational modeling data for structural validation.

Limitations

• Row count is unknown, which may limit suitability assessment.
• Column-level documentation is absent; field semantics must be inferred after download.
• Description metadata is limited; actual data quality requires manual inspection after download.

Provenance

Source

figshare

Collection Method

Synthetic and computational study described in the associated article.

Time Range

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Freshness

Last updated 2026-04-11 15:05:59; freshness should be verified.

Geography

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