Rare-earth metal 8-hydroxyquinolinate complexes as materials for organic light-emitting diodes

Rare-earth metal 8-hydroxyquinolinates (q) were studied as emission layers for organic light-emitting diodes. Compounds Dyq₃, Tbq₃, and Smq₃ possess weak electroluminescence due to the emission of the ligand, and the electroluminescence of Hoq₃, Tmq₃, and Ybq₃ is due to electronic transitions of the lanthanide ion. The best electroluminescence characteristics were demonstrated by Scq₃ and Yq₃. The power efficiency of the organic light emitter based on ITO/TPD/Scq₃/Yb (ITO is tin-alloyed indium oxide, TPD is N,N′-bis(3-methylphenyl)-N,N′-diphenylbenzidine) is 2.6 lm W⁻¹ at a luminance of the device of 300 cd m⁻².     

Cyclometalated Platinum(II) Complexes with Nitrile and Isocyanide Ligands: Synthesis,Structure, and Photophysical Properties

Russian Journal of General Chemistry - A series of cyclometalated platinum(II) complexes with nitrile and isocyanide ligands (RCN and RNC; R = t-Bu, Bn, Ph) have been synthesized in 60–80%...     

Thermochemical properties of new N,O-chelate Sc, Eu, and Tb complexes for OLED-devices

A new class of Sc, Eu, and Tb complexes with N,O-chelate ligands was synthesized for the first time. The mass spectra, thermogravimetric analysis, differential scanning calorimetry data, as well as the data on the saturated vapor pressure of the compounds were obtained. The main thermochemical parameters of the compounds were calculated.     

Synthesis of Cyclometalated Platinum(II) Complex with an Alkynyl-Substituted Isocyanide Ligand,Its Structure and Photophysical Properties

The cyclometalated complex of platinum(II) [Pt(ppy)Cl(CNC6H4CCPh)] with phenylpyridine and [4-(2-phenylethynyl)phenyl]isocyanide ligands has been synthesized from the [Pt(ppy)Cl]2 dimer and CNC6H4CCPh isocyanide with 90% yield. The compound structure has been characterized using mass spectrometry, IR and NMR spectroscopy methods as well as single-crystal X-ray diffraction. The photophysical properties of the complex in a solid phase have been studied.     

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Quantum chemical study of formation of Cu<Superscript>II</Superscript>–Y<Superscript>III</Superscript> metallamacrocyclic complexes based on glycinehydroximate ligands

The process of solution-phase formation of the Cu^II–Y^III 15-metallacrown-5 complexes bearing the glycinehydroximate ligands has been for the first time investigated by methods of quantum chemistry. The DFT modeling at the B3LYP/DGDZVP (PCM) level was carried out for mono-, bi-, and tri-nuclear copper(II) complexes and also for heteronuclear Cu^II–Y^III derivatives as the metallamacrocycle precursors. The dependence of relative stability of these complexes on the Cu^II and Y^III coordination surroundings and also on the mutual positions of ligands was found. The structural (variations of interatomic distances and valence angles), electronic (changes in the atomic charges and electron density), and thermodynamical (enthalpies and Gibbs free energies) regularities of 15-metallacrown-5 formation were revealed. The key role of Y^III cation was established for the process of formation of the polynuclear metallamacrocyclic compound (15-metallacrown-5).     

High-performance modeling of the deposition of a silicon dioxide thin film using the LAMMPS program

Supercomputer modeling of the process of high-energy deposition (ion-beam sputtering) of thin films of silicon dioxide using the molecular dynamics (MD) approach was carried out. The deposition method based on the facilities of the LAMMPS MD program was compared with another method that is known from the literature. An analysis of the structure of the deposited film (density, radial distribution function, concentration of defects) was carried out.     

New insights into water‐soluble and water‐coordinated copper 15‐metallacrown‐5 gadolinium complexes designed for high‐field magnetic resonance imaging applications

The development of contrast agents specifically designed for high‐field magnetic resonance imaging (MRI) is required because the relaxation efficiency of classic Gd(III) contrast agents significantly decreases with increasing magnetic field strengths. With an idea of exploring the unique structure of lanthanide (Ln) 15‐MC‐5 metallacrowns, we developed a series of water‐soluble Gd(III) aqua‐complexes, bearing aminohydroxamate (glycine, α‐alanine, α‐phenylalanine and α‐tyrosine) ligands, with increasing number of water molecules directly coordinated to the Gd(III) ion: Gd(H₂O)₄[15‐MC_Cu(II)Glyha‐5](Cl)₃ ( 1 (Gd)), Gd(H₂O)₄[15‐MC_Cu(II)Alaha‐5](Cl)₃ ( 2 (Gd)), Gd(H₂O)₃[15‐MC_{Cu(II)Phalaha}‐5](Cl)₃ ( 3 (Gd)) and Gd(H₂O)₃[15‐MC_Cu(II)Tyrha‐5](Cl)₃ ( 4 (Gd)). In these systems, the Ln(III) central ion is coordinated by five oxygen donor atoms of the ligands and three or four inner‐sphere water molecules. The X‐ray crystal structure of metallacrown Ln(H₂O)_3,4[15‐MC_Cu(II)Rha‐5]³⁺ agrees with density functional theory predictions. The calculations demonstrate that the exchange of coordinated water molecules can proceed easily, resulting in increased relaxivity parameters. The longitudinal relaxivities (r₁) of 1 (Gd)– 4 (Gd) in water at ultrahigh magnetic field of 9.4 T were determined to be 11.5, 14.8, 13.9 and 12.2 mM^?1 s^?1, respectively. The ability to increase the number of Ln(III) inner‐sphere water molecules up to four, the planar metallacrown structure and the rich hydration shell due to strong hydrogen bonds between the [15‐MC‐5] moiety and bulk water molecules provide new opportunities for potential MRI applications.