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

An iridium(III) pyrimidine complex Ir(NDMP)(2)acac (NDMP = 2-(2-naphthyl)-4,6-dimethylpyrimidine, acac = acetylacetonate) was synthesized and characterized by H-1 NMR, C-13 NMR, MALDI-TOF mass spectrometry and elemental analysis. An unexpected mononuclear complex Ir(NDMP)(2)(Cl)(H2O) was obtained in the process of preparing the Cl-bridged dimer [Ir(NDMP)(2)Cl](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. Crown Copyright (C) 2010 Published by Elsevier B.V. All rights reserved.