Structures, Electronic States and Electroluminescent Properties of a Series of Cu^I Complexes

Abstract

A series of new mixed-ligand copper(I) complexes [Cu(NN)-POP]BF 4 , where NN = 1,10-phenanthroline (phen; 1a), 2,9-dimethyl-phen (DMphen; 1b), 4,7-diphenyl-phen (DPpehn; 1c) and 2,2Ј-bipyridine (bpy; 2a), have been synthesized. Density functional theory (DFT) was applied to study the ground-and excited-state properties of these copper(I) complexes. The electronic structure variation is obtained by changing the substituted positions on the phenanthroline ligand. A time-dependent-DFT approach (TDDFT) was used to interpret the absorption and emission spectra in this system based on the optimized geometries at the B3LYP/ LANL2DZ and CIS/LANL2DZ levels of theory, respectively. The results show that the lowest-energy excitations of all

A dinuclear extension to constrained heteroleptic Cu(i) systems

“…Anal. calcd for C 26 Synthesis of 3,6-bis(2-pyridyl)-4,5-bis(4-pyridyl)-hydropyridazine. This compound was prepared as a bright yellow solid (0.618 g, 75%) similarly to compound L A starting from 3,4-bis(2-pyridyl)-1,2,4,5-tetrazine (0.500 g, 2.116 mmol) and 1,4-bis(4-pyridyl)-ethylene (0.410 g, 2.251 mmol) and purified by column chromatography on silica (20% methanol in diethyl ether).…”

Novel Heteroleptic CuI Complexes with Tunable Emission Color for Efficient Phosphorescent Light‐Emitting Diodes

“…[7][8][9] Recently, we and other groups have reported green and white OLEDs based on these Cu I complexes. [10][11][12][13][14][15][16] Remarkable electroluminescent (EL) performance with the external quantum efficiency up to 16 % has been realized. [11] For full-color displays, emitters with high photoluminescence (PL) quantum yield and tunable emission color are crucial.…”

Highly Luminescent CuI Complexes for Light‐Emitting Electrochemical Cells

“…The ligand-centered UV spectral features and the broad metal-to-ligand charge-transfer (MLCT) bands in the 350-450 nm spectral window are typical of heteroleptic Cu I complexes containing 1,10-phenanthroline (Phen) and POP ligands. [9,11,12] The MLCT absorption band of Cu I complexes containing a POP unit occurs at higher energy, compared to that of conventional homoleptic Cu I -bisphenanthroline complexes. [13] This shift in energy is due to several effects [11] that give some electron-withdrawing character to the POP ligand, disfavoring the Cu(I) → Phen electron donation relative to Cu(I)-bisphenanthroline complexes.…”

“…[11] The higher intensity of the MLCT absorption bands of 3 is related to the presence of phenyl substituents in the 4 and 7 positions of the phenanthroline ligand. [14] All complexes exhibit emission bands attributable to deactivation from MLCT excited levels; [9,12] luminescence data are collected in Table 1. The emission bands in a CH 2 Cl 2 solution at room temperature show remarkable luminescence intensities (Fig.…”