Towards Optimized Photoluminescent Copper(I) Phenanthroline-Functionalized Complexes: Control of the Photophysics by Symmetry-Breaking and Spin-Orbit Coupling.

ABSTRACT: The electronic and structural alterations induced by the functionalization of the 1,10-phenanthroline (phen) ligand in [Cu(I) (phen-R₂)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 S₁/S₀ oscillator strengths together with limited or no S₁/T₁ spin-orbit coupling (SOC). Furthermore, steric hindrance, which prevents the flattening of the complex u

SUBMITTER: Gourlaouen C 

PROVIDER: S-EPMC9369739 | biostudies-literature | 2022 Jul

REPOSITORIES: biostudies-literature