Journal
MATERIALS
Volume 15, Issue 15, Pages -Publisher
MDPI
DOI: 10.3390/ma15155222
Keywords
luminescence; TADF; copper(I) phenanthroline functionalization; density functional theory; nuclear relaxation; symmetry-breaking spin-orbit coupling
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This study investigates the electronic and structural changes induced by the functionalization of the 1,10-phenanthroline (phen) ligand in [Cu(I) (phen-R-2)(2)](+) complexes and their effects on the luminescence properties and thermally activated delay fluorescence (TADF) activity. It is found that highly symmetric molecules with potentially emissive conformers are not favorable, while linking the phenanthroline ligands can maintain remarkable photophysical properties.
The electronic and structural alterations induced by the functionalization of the 1,10-phenanthroline (phen) ligand in [Cu(I) (phen-R-2)(2)](+) complexes (R=H, CH3, tertio-butyl, alkyl-linkers) and their consequences on the luminescence properties and thermally activated delay fluorescence (TADF) activity are investigated using the density functional theory (DFT) and its time-dependent (TD) extension. It is shown that highly symmetric molecules with several potentially emissive nearly-degenerate conformers are not promising because of low S-1/S-0 oscillator strengths together with limited or no S-1/T-1 spin-orbit coupling (SOC). Furthermore, steric hindrance, which prevents the flattening of the complex upon irradiation, is a factor of instability. Alternatively, linking the phenanthroline ligands offers the possibility to block the flattening while maintaining remarkable photophysical properties. We propose here two promising complexes, with appropriate symmetry and enough rigidity to warrant stability in standard solvents. This original study paves the way for the supramolecular design of new emissive devices.
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