The results of electronic structure modeling of plutonium and americium higher oxide molecules (actinide oxidation states VI through VIII) by two-component relativistic density functional theory are presented. Ground-state equilibrium molecular structures, main features of charge distributions, and energetics of AnO3, AnO4, An2On (An=Pu, Am), and PuAmOn, n = 6-8, are determined. In all cases, molecular geometries of americium and mixed plutonium-americium oxides are similar to those of the corresponding plutonium compounds, though chemical bonding in americium oxides is markedly weaker. Relatively high stability of the mixed heptoxide PuAmO7 is noticed; the Pu(VIII) and especially Am(VIII) oxides are expected to be unstable.
(3), where LH = 1-H-2-phenylbenzimidazole, LMe = 1-methyl-2-phenylbenzimidazole, LPh = 1,2-diphenylbenzimidazole, and H 2 dcbpy = 2,2′-bipyridine-4,4′-dicarboxylic acid, has been synthesized and fully characterized by elemental analysis, 1 H and 31 P NMR spectroscopy, mass spectrometry, and single-crystal X-ray analysis. The complexes show strong luminescence in the yellow-orange region in ethanol at room temperature (quantum yield is up to 22 %), and
A novel β‐diketone ligand bearing a thiophene moiety and an anchoring Ph‐COOCH3 unit has been designed, prepared and used in synthesis of cyclometalated benzimidazole‐based iridium(III) complexes for application in dye‐sensitized solar cells (DSSC). The replacement of traditional 4,4'‐dicarboxy‐2,2'‐bipyridine by this aromatic β‐diketone results in excellent tuning the redox potentials and excited state properties of these IrIII complexes, one of which exhibits good efficiency when used as a dye in DSSC. All the complexes demonstrate reversible redox behavior, with oxidation potentials (Ir4+/Ir3+) strongly depending on the electron‐donor/withdrawing nature of the substituents in the cyclometalated ligands. Surprisingly, the latter has just a little effect on their luminescence spectra, in which structured emission bands are observed. Time‐resolved spectroscopic studies in combination with DFT calculations show that the complexes emit light by mixed 3MLCT–3LC excited states predominantly composed of the diketone ligand‐centered triplet state.
The chiral title compound, [CeNi6(C3H6NO2)12][Ce(NO3)3(OH)3(H2O)], comprises a complex heterometallic Ni/Ce cation and a homonuclear Ce anion. Both the cation and anion exhibit point group symmetry 3. with the CeIII atom situated on the threefold rotation axis. The cation metal core consists of six NiII atoms coordinated in a slightly distorted octahedral N2O4 configuration by N and O atoms of 12 deprotonated l-alaninate ligands exhibiting both bridging and chelating modes. This metal–organic coordination motif encapsulates one CeIII atom that shows an icosahedral coordination by the O-donor atoms of the l-alaninate ligands, with Ce—O distances varying in the range 2.455 (5)–2.675 (3) Å. In the anion, the central CeIII ion is bound to three bidentate nitrate ligands, to three hydroxide ligands and to one water molecule, with Ce—O distances in the range 2.6808 (19)–2.741 (2) Å. The H atoms of the coordinating water molecule are disordered over three positions due to its location on a threefold rotation axis. Disorder is also observed in fragments of two l-alaninate ligands, with occupancy ratios of 0.608 (14):0.392 (14) and 0.669 (8):0.331 (8), respectively, for the two sets of sites. In the crystal, the complex cations and anions assemble through O—H⋯O and N—H⋯O hydrogen bonds into a three-dimensional network with large voids of approximately 1020 Å3. The contributions of highly disordered ethanol and water solvent molecules to the diffraction data were removed with the SQUEEZE procedure [Spek (2015 ▸). Acta Cryst. C71, 9–18]. The given chemical formula and other crystal data do not take into account the unknown amount of these solvent molecules.
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