Titanocene-Based Thiosemicarbazone Complexes with Cp* Ligands

A 3.0 MB dataset published by Kevin Schwitalla on figshare in May 2026. It contains computational and synthetic data on titanocene-based organometallic complexes designed as anticancer drug carriers. The work investigates how pentamethylcyclopentadiene (Cp*) ligands affect water solubility and stability, supported by DFT calculations.

Use Cases

• Training models to predict molecular properties like lipophilicity based on ligand structure.
• Benchmarking computational chemistry methods for stability predictions of organometallic complexes.
• Analyzing structure-activity relationships for anticancer drug design based on the described ligand effects.

Strengths

• Data is supported by Density Functional Theory (DFT) calculations, enabling a rational design approach.
• The 3.0 MB size suggests a focused collection of detailed computational or structural files.

Limitations

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

Provenance

Source

figshare

Collection Method

Synthesis and computational modeling described in the associated research.

Freshness

Last updated 2026-05-14 17:04:10; freshness should be verified.