Safety of 4-(p-Tolyl)-2,2:6,2-terpyridine. Aromatic heterocyclic compounds can also be classified according to the number of heteroatoms contained in the heterocycle: single heteroatom, two heteroatoms, three heteroatoms and four heteroatoms. Compound: 4-(p-Tolyl)-2,2:6,2-terpyridine, is researched, Molecular C22H17N3, CAS is 89972-77-0, about Synthesis, characterization, and DFT investigation of IrIII tolylterpyridine complexes. Author is Yoshikawa, Naokazu; Yamabe, Shinichi; Kanehisa, Nobuko; Kai, Yasushi; Takashima, Hiroshi; Tsukahara, Keiichi.
Three new polypyridine Ir(III) complexes [IrIIICl(L)(tterpy)](PF6)2 {L = phen (1), dpphen (2), and dmbpy (3)} were prepared Reference complexes [IrIIICl(bpy)(tterpy)](PF6)2 (4) and [IrIII(L)2](PF6)3 {L = tterpy (5) and terpy (6)} were also prepared Abbreviations of the ligands used here are phen = 1,10-phenanthroline, dpphen = 4,7-diphenyl-1,10-phenanthroline, bpy = 2,2′-bipyridine, dmbpy = 4,4′-dimethyl-2,2′-bipyridine, tterpy = 4′-(4-tolyl)-2,2′:6′,2”-terpyridine, and terpy = 2,2′:6′,2”-terpyridine. The syntheses, which were accomplished in typical reaction times of fifteen minutes by using a microwave oven, were easier than a previous method. The complexes were characterized by electrospray mass spectrometry, UV/visible spectroscopy, and cyclic voltammetry (CV). The x-ray structures of the two complexes 5 and 6 were also obtained. Cyclic voltammograms of all the [IrIIICl(L)(tterpy)]2+ complexes showed that the 1st reduction occurred, at ∼-0.67 V, which is attributed to the reduction of the tterpy ligand in [IrIIICl(L)(tterpy)]2+. The electronic properties of complexes 5 and 6 were studied by using B3LYP functional calculations, and their optimized geometries were compared to those of the exptl. observed ones. Excited triplet and singlet states are also examined by using time-dependent d. functional theory (TDDFT). The calculated energies of the lowest singlet and triplet states in the two complexes are in good agreement with the exptl. absorption and phosphorescence spectra. [IrIIICl(L)(tterpy)]2+ emits an intense phosphorescence at room temperature Since the lowest unoccupied MOs (LUMOs) of all [IrIIICl(L)(tterpy)]2+ complexes are composed of the π*-system contribution of the tterpy ligand, the spectroscopic and electrochem. results are discussed comparatively.
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Metal catalyst and ligand design,
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