Titanocene-Based Thiosemicarbazone Complexes with Cp* Ligands

9.7 MB of crystallographic information files (CIF) detail synthesized titanocene-based complexes bearing pentamethylcyclopentadiene (Cp*) and thiosemicarbazone ligands. Kevin Schwitalla authored this dataset, which was last updated on May 14, 2026. The work includes DFT calculations to analyze how Cp* ligands affect water solubility and stability for potential drug carrier design.

Use Cases

• Modeling molecular stability based on ligand substitution effects described in the synthesis.
• Analyzing structure-property relationships for drug carrier lipophilicity mentioned in the description.
• Benchmarking computational chemistry methods using the provided DFT calculation results.
• Designing novel organometallic complexes informed by the rational approach discussed.

Strengths

• Dataset size is 9.7 MB, indicating a substantial collection of structural data.
• Includes supporting DFT calculations, enabling a rational design approach.

Limitations

• Row count is unknown, which may limit suitability assessment.
• Column-level documentation is absent; field semantics must be inferred after download.

Provenance

Source

Kevin Schwitalla

Collection Method

Synthesis and computational analysis described in the abstract.

Freshness

Last updated 2026-05-14 17:04:09; freshness should be verified.