Photoluminescent Cu(I) HETPHEN Complexes with Seven Phenanthroline Ligands

The dataset contains computational and spectroscopic data for a series of seven distinct heteroleptic Cu(I) diimine chromophores. It features metal-to-ligand charge transfer (MLCT) lifetimes from 62 to 443 ns and energetic separations (ΔE) between excited states of 713–1009 cm⁻¹. The data was authored by Michael C. Rosko and published on figshare in 2026.

Use Cases

• Model systematic variation in electronic transition intensities using TD-DFT calculations for the series of seven phenanthrolines.
• Analyze the correlation between MLCT lifetimes (62-443 ns) and the energy gap law across the CuHETPHEN complexes.
• Investigate triplet photosensitization properties for model photochemical transformations using the provided spectroscopic data.
• Study the time constants for pseudo-Jahn–Teller distortion and intersystem crossing extracted via transient absorption spectroscopy.

Strengths

• Data covers a systematic series of seven distinct substituted phenanthrolines, enabling comparative analysis.
• Includes precise numerical ranges for key photophysical properties: MLCT lifetimes (62-443 ns) and energetic separations ΔE (713–1009 cm⁻¹).
• Combines experimental spectroscopic data with TD-DFT computational modeling for structural explanations.

Limitations

• The dataset is very small at 8.9 KB, indicating limited scope and likely a small number of data points or records.
• The specific data format (XYZ) and structure (e.g., columns, rows) are unknown, complicating direct analysis without further inspection.
• Data is focused on a specific, novel class of synthetic molecules, limiting generalizability to other chemical systems.

Provenance

Source

figshare

Collection Method

Experimental synthesis and characterization combined with computational TD-DFT modeling.

Freshness

Last updated March 25, 2026, indicating very recent data.