Synthesis, structures, and photophysical properties of two Cu(I) complexes supported by N-heterocyclic carbene and phosphine ligands

Abstract Two new cationic four-coordinate Cu(I) complexes supported by different chelating N -heterocyclic carbene ligands and the diphosphine ligand bis[2-(diphenylphosphino)phenyl]ether (POP) have been synthesized. The chemical structures of both complexes have been characterized by 1 H NMR, 13 C NMR, 31 P NMR, and mass spectroscopy, and the crystal structure of one complex has been determined by single-crystal X-ray diffraction. Results of theoretical calculations indicate that the lowest energy electronic transitions of these complexes are mainly the metal-to-ligand charge transfer and ligand-to-ligand charge transfer transitions. The complexes in solid state show intense emissions with high photoluminescence quantum yields. The photophysical behavior at 298 and 77K shows that emissions of these complexes at room temperature are thermally activated delayed fluorescence mixed with phosphorescence.