DFT Calculations on Metal-Dependent Oxygen Activation in MOF Enzyme Mimics

326.8 KB of computational data from density functional theory (DFT) calculations on Fe-, Mn-, and Co-containing metal-organic frameworks (MOFs). The dataset, uploaded by Ziyue Huang to figshare in May 2026, elucidates how changing the metal center affects oxygen-activation mechanisms in systems mimicking FeII/2-oxoglutarate-dependent complexes.

Use Cases

• Compare oxygen-activation energy profiles for Fe, Mn, and Co systems based on the described DFT calculations.
• Analyze the formation of high-spin TMIV–oxo versus MnIII-oxyl intermediates based on the described metal-dependent outcomes.
• Investigate the relative favorability of key oxidizing intermediate formation in different metal-substituted MOFs based on the described energy profiles.

Strengths

• Dataset is focused on a specific, well-defined computational chemistry problem comparing three metal systems.
• The description provides a clear scientific conclusion regarding metal-dependent differences in reaction mechanisms.

Limitations

• Column-level documentation is absent; field semantics must be inferred after download.
• Row count is unknown, which may limit suitability assessment.
• The dataset's 326.8 KB size indicates a very limited scope, likely containing only summary or key result data.

Provenance

Source

Ziyue Huang via figshare.

Collection Method

Data generated from density functional theory (DFT) calculations.

Freshness

Last updated 2026-05-21 09:29:34; freshness should be verified.