摘要

Luminescent cuprous complexes are an important class of coordination compounds due to their relative abundance, low cost and ability to display excellent luminescence. The title ionic trinuclear Cu3I2 complex, tris[mu(2)-diphenyl(pyridin-2-yl)phosphane-kappa P-2:N]di-mu(3)-iodido-tricopper(I)(3 Cu-Cu) hexafluoridophosphate, [Cu3I2(C39H32NP)(3)]PF6, conventionally abbreviated as [Cu3I2(Ph2PPy)(3)]PF6, is described. Each Cu-I atom is coordinated by two mu(3)-iodide ligands and by a P and an N atom from two Ph2PPy ligands, giving rise to a CuI2PN tetrahedral coordination geometry about each Cu-I centre. The electronic absorption and photoluminescence properties of this trinuclear cluster have been studied on as-synthesized samples, which had been examined previously by powder X-ray diffraction. A detailed time-dependent density functional theory (TD-DFT) study was carried out and showed a green emission derived from a halide-to-ligand charge transfer and metal-to-ligand charge transfer (3)(X+M)LCT excited state.