Synthesis, structure and properties of a novel iridium(III) pyrimidine complex

• Published in: Inorganic chemistry communications 2011, Vol.14 (1), p.316-319
• Main Authors: Wang, Zhi-Qiang, Xu, Chen, Dong, Xin-Ming, Zhang, Ya-Peng, Hao, Xin-Qi, Gong, Jun-Fang, Song, Mao-Ping, Ji, Bao-Ming
• Format: Article
• Language: English
• Subjects: Cl-bridged dimer; Crystal structures; Iridium(III) complexes; Phosphorescence; Pyrimidine
• ISSN: 1387-7003; 1879-0259
• DOI: 10.1016/j.inoche.2010.11.026

An iridium(III) pyrimidine complex Ir(NDMP) 2acac (NDMP = 2-(2-naphthyl)-4,6-dimethylpyrimidine, acac = acetylacetonate) was synthesized and characterized by 1H NMR, 13C NMR, MALDI-TOF mass spectrometry and elemental analysis. An unexpected mononuclear complex Ir(NDMP) 2(Cl)(H 2O) was obtained in the process of preparing the Cl-bridged dimer [Ir(NDMP) 2Cl] 2. The crystal structures of these complexes were determined by X-ray single crystal diffraction and contrastively studied. The photoluminescence spectrum of Ir(NDMP) 2acac exhibits a yellow emission at 560 nm. The HOMO and LUMO energy levels of Ir(NDMP) 2acac were calculated to be − 5.14 eV and − 2.80 eV respectively. A new cyclometalated iridium(III) pyrimidine complex Ir(NDMP) 2acac was synthesized and characterized. A mononuclear complex Ir(NDMP) 2(Cl)(H 2O) was found in the synthesis process of the Cl-bridged dimer [Ir(NDMP) 2Cl] 2, and the target product Ir(NDMP) 2acac can be prepared from either Ir(NDMP) 2(Cl)(H 2O) or [Ir(NDMP) 2Cl] 2. (NDMP) 2acac is a promising yellow phosphorescent material for OLED. [Display omitted] ► A new cyclometalated iridium(III) pyrimidine complex Ir(NDMP) 2acac was synthesized. ► Ir(NDMP) 2acac was synthesized from either [Ir(NDMP) 2Cl] 2 or Ir(NDMP) 2(Cl)(H 2O). ► The crystal structures of all these iridium(III) complexes were studied. ► Ir(NDMP) 2acac is a promising phosphorescent material for OLEDs.