Titanocene-Based Thiosemicarbazone Complexes with Cp* Ligands

Kevin Schwitalla synthesized titanocene-based complexes bearing pentamethylcyclopentadiene (Cp*) and thiosemicarbazone ligands. The dataset, shared on figshare, includes Crystallographic Information Files (CIF) supporting analysis of how Cp* ligands affect water solubility and stability. The findings are supported by Density Functional Theory (DFT) calculations for rational drug carrier design.

Use Cases

• Compare molecular stability of titanocene complexes based on ligand substitutions mentioned in the description
• Analyze the effect of Cp* ligands on lipophilicity and water solubility for drug carrier design
• Validate Density Functional Theory (DFT) calculations against synthesized complex structures
• Design new organometallic drug carriers using a rational approach based on the provided findings

Strengths

• Dataset includes Crystallographic Information Files (CIF), a standard format for structural data.
• The description provides a clear scientific rationale linking Cp* ligands to drug carrier properties like stability and lipophilicity.
• Findings are supported by Density Functional Theory (DFT) calculations.

Limitations

• Column-level documentation is absent; field semantics must be inferred after download.
• Row count is unknown, which may limit suitability assessment.
• The dataset is small at 912.5 KB, indicating limited scope.

Provenance

Source

Kevin Schwitalla via figshare

Collection Method

Synthesis of titanocene-based complexes and computational analysis via DFT.

Freshness

Last updated 2026-05-14 17:04:11; freshness should be verified.