Ligand Topology Tunes Energy and Character of Emissive Triplet States in Stannylenes

Philipp Sikora published a dataset on figshare in 2026 containing computational chemistry data related to stannylene complexes. The data underpins a study on how ligand topology influences excited-state properties, specifically triplet ligand-to-metal charge transfer phosphorescence. The dataset includes XYZ files, likely containing molecular coordinates from (SOC-TD)DFT calculations for the Sn(t-Bupdpt-Bu) complex and its bridged dimer.

Use Cases

• Training ML models to predict phosphorescence properties based on molecular structure features.
• Benchmarking computational chemistry methods for excited-state calculations of heavy main-group elements.
• Analyzing the relationship between ligand topology and triplet state energy/character in stannylenes.

Strengths

• Dataset is underpinned by detailed (SOC-TD)DFT calculations mentioned in the description.
• Includes experimental context on temperature-dependent emission intensities for the solid-state complex.
• Published under a specific CC-BY-NC-4.0 license, clarifying reuse terms.

Limitations

• Row count and column-level documentation are unknown, requiring manual inspection after download.
• The dataset is very small at 61.0 KB, indicating limited scope.
• Investigation of the complex in solution was prevented by dimer formation, limiting the data's scope.

Provenance

Source

figshare

Collection Method

Likely generated from (SOC-TD)DFT calculations and experimental measurements as described in the associated study.

Freshness

Last updated 2026-05-28 17:38:23; freshness should be verified.