Photoluminescent Cu(I) HETPHEN Complexes with Seven Ligand Variations

Seven distinct Cu(I) heteroleptic phenanthroline (HETPHEN) complexes feature metal-to-ligand charge transfer (MLCT) lifetimes from 62 to 443 ns. The dataset contains computational and spectroscopic data for these molecules, which exhibit thermally activated delayed fluorescence (TADF) with energetic separations (ΔE) of 713–1009 cm⁻¹. Author Michael C. Rosko published the research in 2026.

Use Cases

• Model systematic variation in UV–vis absorption bands using TD-DFT calculations for the series of seven molecules
• Analyze the correlation between MLCT lifetimes (62-443 ns) and ligand substituent effects across the HETPHEN series
• Investigate the relationship between energetic separation (ΔE = 713–1009 cm⁻¹) of MLCT excited manifolds and delayed fluorescence properties
• Extract time constants for pseudo-Jahn–Teller distortion and intersystem crossing from transient absorption spectroscopy data

Strengths

• Includes data for seven distinct ligand-substituted phenanthroline complexes, enabling comparative analysis
• Reports precise MLCT lifetime measurements ranging from 62 to 443 nanoseconds
• Provides calculated energetic separations (ΔE) between excited states, ranging from 713 to 1009 cm⁻¹

Limitations

• The dataset is very small (7.9 KB), indicating limited scope likely focused on a specific experimental series
• No explicit column structure or sample data is provided, complicating direct computational use
• Data is specific to synthesized Cu(I) HETPHEN complexes and may not generalize to other chromophore systems

Provenance

Source

figshare, authored by Michael C. Rosko

Collection Method

Experimental synthesis and characterization of Cu(I) complexes, combined with TD-DFT calculations and transient absorption spectroscopy

Freshness

Last updated March 25, 2026.