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  • 1.
    Anasori, Babak
    et al.
    Drexel Univ, PA 19104 USA; Drexel Univ, PA 19104 USA.
    Lu, Jun
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Rivin, Oleg
    Nucl Res Ctr Negev, Israel.
    Dahlqvist, Martin
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Halim, Joseph
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Voigt, Cooper
    Drexel Univ, PA 19104 USA.
    Rosén, Johanna
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Hultman, Lars
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Barsoum, Michel W.
    Drexel Univ, PA 19104 USA.
    Caspi, Elad N.
    Drexel Univ, PA 19104 USA; Nucl Res Ctr Negev, Israel.
    A Tungsten-Based Nanolaminated Ternary Carbide: (W,Ti)(4)C4-x2019In: Inorganic Chemistry, ISSN 0020-1669, E-ISSN 1520-510X, Vol. 58, no 2, p. 1100-1106Article in journal (Refereed)
    Abstract [en]

    Nanolamellar transition metal carbides are gaining increasing interests because of the recent developments of their twodimensional (2D) derivatives and promising performance for a variety of applications from energy storage, catalysis to transparent conductive coatings, and medicine. To develop more novel 2D materials, new nanolaminated structures are needed. Here we report on a tungsten based nanolaminated ternary phase, (W,Ti)(4)C4-x, synthesized by an Al catalyzed reaction of W, Ti, and C powders at 1600 degrees C for 4 h, under flowing argon. X-ray and neutron diffraction, along with Z-contrast scanning transmission electron microscopy, were used to determine the atomic structure, ordering, and occupancies. This phase has a layered hexagonal structure (P6(3)/mmc) with lattice parameters, a = 3.00880(7) angstrom, and c = 19.5633(6) angstrom and a nominal chemistry of (W,Ti)(4)C4-x (actual chemistry, W2.1(1)Ti1.6(1)C2.6(1)). The structure is comprised of layers of pure W that are also twin planes with two adjacent atomic layers of mixed W and Ti, on either side. The use of Al as a catalyst for synthesizing otherwise difficult to make phases, could in turn lead to the discovery of a large family of nonstoichiometric ternary transition metal carbides, synthesized at relatively low temperatures and shorter times.

  • 2.
    Chen, Liugang
    et al.
    Katholieke Univ Leuven, Belgium.
    Dahlqvist, Martin
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Lapauw, Thomas
    Katholieke Univ Leuven, Belgium; SCK CEN, Belgium.
    Tunca, Bensu
    Katholieke Univ Leuven, Belgium; SCK CEN, Belgium.
    Wang, Fei
    Katholieke Univ Leuven, Belgium.
    Lu, Jun
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Meshkian, Rahele
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Lambrinou, Konstantina
    SCK CEN, Belgium.
    Blanpain, Bart
    Katholieke Univ Leuven, Belgium.
    Vleugels, Jozef
    Katholieke Univ Leuven, Belgium.
    Rosén, Johanna
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Theoretical Prediction and Synthesis of (Cr2/3Zr1/3)(2)AIC i-MAX Phase2018In: Inorganic Chemistry, ISSN 0020-1669, E-ISSN 1520-510X, Vol. 57, no 11, p. 6237-6244Article in journal (Refereed)
    Abstract [en]

    Guided by predictive theory, a new compound with chemical composition (Cr2/3Zr1/3)(2)AlC was synthesized by hot pressing of Cr, ZrH2, Al, and C mixtures at 1300 degrees C. The crystal structure is monoclinic of space group C2/c and displays in-plane chemical order in the metal layers, a so-called i-MAX phase. Quantitative chemical composition analyses confirmed that the primary phase had a (Cr2/3Zr1/3)(2)AlC stoichiometry, with secondary Cr2AlC, AlZrC2, and ZrC phases and a small amount of Al-Cr intermetallics. A theoretical evaluation of the (Cr2/3Zr1/3)(2)AlC magnetic structure was performed, indicating an antiferromagnetic ground state. Also (Cr2/3Zr1/3)(2)AlC, of the same structure, was predicted to be stable.

  • 3.
    Chen, W.
    et al.
    Department of Chemistry, Zhejiang University, Hangzhou 310028, China.
    Liu, F.
    Department of Chemistry, Zhejiang University, Hangzhou 310028, China.
    Matsumoto, K.
    Department of Chemistry, Advanced Research Institute for Science and Engineering, Waseda University, Okubo 3-4-1, Shinjuku Ku, Tokyo, Japan.
    Autschbach, J.
    Department of Chemistry, University at Buffalo, State University of New York, Buffalo, NY 14260-3000, United States.
    Le, Guennic B.
    Le Guennic, B., Department of Chemistry, University at Buffalo, State University of New York, Buffalo, NY 14260-3000, United States.
    Ziegler, T.
    Department of Chemistry, University of Calgary, Calgary, Alta. T2N 1N4, Canada.
    Maliarik, Mikhail
    Linköping University, The Institute of Technology. Linköping University, Department of Physics, Chemistry and Biology.
    Glaser, J.
    Department of Chemistry, Royal Institute of Technology (KTH), S-100 44 Stockholm, Sweden.
    Spectral and structural characterization of amidate-bridged platinum-thallium complexes with strong metal-metal bonds2006In: Inorganic Chemistry, ISSN 0020-1669, E-ISSN 1520-510X, Vol. 45, no 11, p. 4526-4536Article in journal (Refereed)
    Abstract [en]

    The reactions of [Pt(NH3)2(NHCOtBu) 2] and TlX3 (X = NO3-, Cl -, CF3CO2-) yielded dinuclear [{Pt(ONO2)(NH3)2-(NHCOtBu)} Tl(ONO2)2(MeOH)] (2) and trinuclear complexes [{PtX(RNH2)2(NHCOtBu)2} 2Tl]+ [X = NO3- (3), Cl- (5), CF3CO2- (6)], which were spectroscopically and etructurally characterized. Strong Pt-Tl interaction in the complexes in solutions was indicated by both 195Pt and 205Tl NMR spectra, which exhibit very large one-bond spin-spin coupling constants between the heteronuclei (1JPtTl), 146.8 and 88.84 kHz for 2 and 3, respectively. Both the X-ray photoelectron spectra and the 195Pt chemical shifts reveal that the complexes have Pt centers whose oxidation states are close to that of PtIII. Characterization of these complexes by X-ray diffraction analysis confirms that the Pt and Tl atoms are held together by very short Pt-Tl bonds and are supported by the bridging amidate ligands. The Pt-Tl bonds are shorter than 2.6 Å, indicating a strong metal-metal attraction between these two metals. Compound 2 was found to activate the C-H bond of acetone to yield a platinum(IV) acetonate complex. This reactivity corresponds to the property of PtIII complexes. Density functional theory calculations were able to reproduce the large magnitude of the metal-metal spin-spin coupling constants. The couplings are sensitive to the computational model because of a delicate balance of metal 6s contributions in the frontier orbitals. The computational analysis reveals the role of the axial ligands in the magnitude of the coupling constants. © 2006 American Chemical Society.

  • 4.
    Gustafsson, Magnus
    et al.
    Linköping University, Department of Physics, Chemistry and Biology. Linköping University, The Institute of Technology.
    Fischer, Andreas
    Royal Instititute of Technology, Stockholm.
    Ilyukhin, Andrey
    Russian Academy of Science.
    Maliarik, Mikhail
    Linköping University, Department of Physics, Chemistry and Biology. Linköping University, The Institute of Technology.
    Nordblad, Per
    Uppsala University.
    Novel Polynuclear Nickel(II) Complex: Hydrazine, Sulfato, and Hydroxo Bridging in an Unusual Metal Hexamer. Crystal Structure and Magnetic Properties of [Ni-6(N2H4)(6)(SO4)(4)(OH)(2)(H2O)(8)](SO4)(H2O)(10)2010In: Inorganic Chemistry, ISSN 0020-1669, E-ISSN 1520-510X, Vol. 49, no 12, p. 5359-5361Article in journal (Refereed)
    Abstract [en]

    A reaction between nickel(II) sulfate and hydrazine in aqueous solution yields blue crystals of [Ni-6(N2H4)(6)(SO4)(4)(OH)(2)(H2O)(8)] (SO4)(H2O)(10). The compound has been characterized by single, crystal and powder X-ray diffraction, vibrational spectroscopy, as well as variable-temperature magnetic susceptibility. This is the first reported crystal structure of the nickel(II) complex with hydrazine. The complex cation in the compound has a remarkable structure with unusual diversity of bridging groups including hydrazine molecules, sulfate ions, and hydroxo groups. Hydrazine molecules bridge nickel ions into trimers, which are further linked into hexamers through bridging sulfates. The magnetic susceptibility study of the compound reveals antiferromagnetic interaction between nickel(II) ions in the polynuclear complex.

  • 5.
    Joszai, R.
    et al.
    Jószai, R., Department of Inorganic and Analytical Chemistry, University of Debrecen, Pf. 21, H-4010 Debrecen, Hungary.
    Beszeda, I.
    Department of Solid State Physics, University of Debrecen, Pf. 2, H-4010 Debrecen, Hungary.
    Benyei, A.C.
    Bényei, A.C., Department of Chemistry, University of Debrecen, Pf. 7, H-4010 Debrecen, Hungary.
    Fischer, A.
    Department of Chemistry, Inorganic Chemistry, Royal Institute of Technology (KTH), S-100 44 Stockholm, Sweden.
    Kovecs, M.
    Kovécs, M., Department of General and Inorganic Chemistry, University of Veszprém, Pf. 158, H-8201 Veszprém, Hungary.
    Maliarik, Mikhail
    Linköping University, The Institute of Technology. Linköping University, Department of Physics, Chemistry and Biology.
    Nagy, P.
    Department of Inorganic and Analytical Chemistry, University of Debrecen, Pf. 21, H-4010 Debrecen, Hungary.
    Shchukarev, A.
    Department of Chemistry, Inorganic Chemistry, Umeå University, SE-901 87 Umeå, Sweden.
    Toth, I.
    Tóth, I., Department of Inorganic and Analytical Chemistry, University of Debrecen, Pf. 21, H-4010 Debrecen, Hungary.
    Metal-metal bond or isolated metal centers? Interaction of Hg(CN) 2 with square planar transition metal cyanides2005In: Inorganic Chemistry, ISSN 0020-1669, E-ISSN 1520-510X, Vol. 44, no 26, p. 9643-9651Article in journal (Refereed)
    Abstract [en]

    Three adducts have been prepared from Hg(CN)2 and square planar MII(CN)42- transition metal cyanides (M = Pt, Pd, or Ni, with d8 electron shell) as solids. The structure of the compounds K2PtHg(CN)6·2H2O (1), Na 2PdHg-(CN)6·2H2O (2), and K 2NiHg(CN)6·2H2O (3) have been studied by single-crystal X-ray diffraction, XPS, Raman spectroscopy, and luminescence spectroscopy in the solid state. The structure of K2PtHg(CN) 6·2H2O consists of one-dimensional wires. No CN- bridges occur between the heterometallic centers. The wires are strictly linear, and the Pt(II) and Hg(II) centers alternate. The distance dHg-Pt is relatively short, 3.460 Å. Time-resolved luminescence spectra indicate that Hg(CN)2 units incorporated into the structure act as electron traps and shorten the lifetime of both the short-lived and longer-lived exited states in 1 compared to K2[Pt(CN) 4]·2H2O. The structures of Na2PdHg-(CN) 6·2H2O and K2NiHg(CN) 6·2H2O can be considered as double salts, the lack of heterometallophilic interaction between the remote Hg(II) and Pd(II) atoms, 4dHg-Pd = 4.92 Å, and Hg(II) and Ni(II) atoms, d Hg-Ni = 4.61 Å, is apparent. Electron binding energy values of the metallic centers measured by XPS show that there is no electron transfer between the metal ions in the three adducts. In solution, experimental findings clearly indicate the lack of metal-metal bond formation in all studied Hg II-CN--MII(CN)42- systems (M = Pt, Pd, or Ni). © 2005 American Chemical Society.

  • 6.
    Laniel, Dominique
    et al.
    Univ Bayreuth, Germany.
    Bykov, Maxim
    Univ Bayreuth, Germany.
    Fedotenko, Timofey
    Univ Bayreuth, Germany.
    Ponomareva, Alena V.
    Natl Univ Sci and Technol MISIS, Russia.
    Abrikosov, Igor
    Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering.
    Glazyrin, Konstantin
    DESY, Germany.
    Svitlyk, Volodymyr
    European Synchrotron Radiat Facil, France.
    Dubrovinsky, Leonid
    Univ Bayreuth, Germany.
    Dubrovinskaia, Natalia
    Univ Bayreuth, Germany.
    High Pressure Investigation of the S-N-2 System up to the Megabar Range: Synthesis and Characterization of the SN2 Solid2019In: Inorganic Chemistry, ISSN 0020-1669, E-ISSN 1520-510X, Vol. 58, no 14, p. 9195-9204Article in journal (Refereed)
    Abstract [en]

    Sulfur and nitrogen represent one of the most studied inorganic binary systems at ambient pressure on account of their large wealth of metastable exotic ring-like compounds. Under high pressure conditions, however, their behavior is unknown. Here, sulfur and nitrogen were compressed in a diamond anvil cell up to about 120 GPa and laser-heated at regular pressure intervals in an attempt to stabilize novel sulfur nitrogen compounds. Above 64 GPa, an orthorhombic (space group Pnnm) SN2 compound was synthesized and characterized by single-crystal and powder X-ray diffraction as well as Raman spectroscopy. It is shown to adopt a CaCl2-type structure hence it is isostructural, isomassic, and isoelectronic to CaCl2-type SiO2 comprised of SN6 octahedra. Complementary theoretical calculations were performed to provide further insight into the physicochemical properties of SN2, notably its equation of state, the bonding type between its constitutive elements, and its electronic density of states. This new solid is shown to be metastable down to about 20 GPa, after which it spontaneously decomposes into S and N-2. This investigation shows that despite the many metastable S N compounds existing at ambient conditions, none of them are formed by pressure.

  • 7.
    Lapauw, Thomas
    et al.
    Katholieke University of Leuven, Belgium; SCK CEN, Belgium.
    Tunca, Bensu
    Katholieke University of Leuven, Belgium; SCK CEN, Belgium.
    Cabioch, Thierry
    University of Poitiers, France.
    Lu, Jun
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Persson, Per O A
    Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.
    Lambrinou, Konstantina
    SCK CEN, Belgium.
    Vleugels, Jozef
    Katholieke University of Leuven, Belgium.
    Synthesis of MAX Phases in the Hf-Al-C System2016In: Inorganic Chemistry, ISSN 0020-1669, E-ISSN 1520-510X, Vol. 55, no 21, p. 10922-10927Article in journal (Refereed)
    Abstract [en]

    For the first time, MAX phases in the Hf-Al-C system were experimentally synthesized using reactive hot pressing. HfC was observed as the main competing phase. The lattice parameters of Hf2AlC and Hf3AlC2 were determined by Rietveld refinement based on the X-ray diffraction data. The atomic stacking sequence was revealed by high-resolution scanning transmission electron microscopy. Mixtures of 211 and 312 stacking were observed within the same grain, including 523 layers. This transition in atomic structure is discussed.

  • 8. Ma, GB
    et al.
    Kritikos, M
    Maliarik, Mikhail
    Linköping University, The Institute of Technology. Linköping University, Department of Physics, Chemistry and Biology.
    Glaser, J
    Modification of binuclear Pt-Tl bonded complexes by attaching bipyridine ligands to the thallium site2004In: Inorganic Chemistry, ISSN 0020-1669, E-ISSN 1520-510X, Vol. 43, no 14, p. 4328-4340Article in journal (Refereed)
    Abstract [en]

    Complex formation of monomeric thallium(III) species with 2,2'-bipyridine (bipy) in dimethyl sulfoxide (dmso) and acetonitrile solutions was studied by means of multinuclear (H-1, C-13, and (TI)-T-205) NMR spectroscopy. For the first time, NMR signals of the individual species [TI(bipy)(m)(SoIV)](3+) (M = 1-3) were observed despite intensive ligand and solvent exchange processes. The tris(bipy) complex was crystallized as [TI(biPY)(3)(dmso)](ClO4)(3)(dMSO)(2) (1), and its crystal structure determined. In this compound, thallium is seven-coordinated, it is bonded to six nitrogen atoms of the three bipy molecules and to an oxygen atom of dmso. Metal-metal bonded binuclear complexes [(NC)(5)Pt-TI(CN)(n)(SoIV)](n-) (n = 0-3) have been modified by attaching bipy molecules to the thallium atom. A reaction between [(NC)(5)Pt-TI(dMSO)(4)](s) and 2,2'-bipyridine in dimethyl sulfoxide solution results in the formation of a new complex, [(NC)(5)Pt-TI(bipy)(solv)]. The presence of a direct Pt-TI bond in the complex is convincingly confirmed by a very strong one-bond Pt-195-(TI)-T-205 spin-spin coupling ((1)J((195)pt-(TI)-T-205) = 64.9 kHz) detected in both Pt-195 and (TI)-T-205 NMR spectra. In solutions containing free cyanide, coordination of CN- to the thallium atom occurs, and the complex [(NC)(5)Pt-TI(bipy)(CN)(solv)](-) ((1)J(Pt-195-(TI)-T-205) = 50.1 kHz) is formed as well. Two metal-metal bonded compounds containing bipy as a ligand were crystallized and their structures determined by X-ray diffractometry: [(NC)(5)Pt-TI(bipy)(dMSO)(3)] (2) and [(NC)(5)Pt-TI(biPY)(2)] (3). The Pt-TI bonding distances in the compounds, 2.6187(7) and 2.6117(5) Angstrom, respectively, are among the shortest reported separations between these two metals. The corresponding force constants in the molecules, 1.38 and 1.68 N/cm, respectively, were calculated using Raman stretching frequencies of the Pt-TI vibrations and are characteristic for a single metal-metal bond. Electronic absorption spectra were recorded for the [(NC)(5)Pt-TI(bipy)(m)(solv)] compounds, and the optical transition was attributed to the metal-metal bond assigned.

  • 9.
    Maliarik, Mikhail
    et al.
    Linköping University, The Institute of Technology. Linköping University, Department of Physics, Chemistry and Biology.
    Nagle, J.K.
    Department of Chemistry, Bowdoin College, Brunswick, ME 04011-8466, United States.
    Ilyukhin, A.
    Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Science, Leninsky Prospect 31, 119991 Moscow, Russian Federation.
    Murashova, E.
    Chemistry Department of M. V. Lomonosov, Moscow State University, Leninskie Gori 1, 119992 Moscow, Russian Federation.
    Mink, J.
    Department of Molecular Spectroscopy, Chemical Research Center, Hungarian Academy of Sciences, P.O. Box 77, H-1525 Budapest, Hungary, Faculty of Information Technology, Hungarian Academy of Sciences, University of Pannonia, P.O. Box 158, Veszprém, Hungary.
    Skripkin, M.
    Department of Chemistry, St. Petersburg State University, Universitetskii pr. 26, 198504 St. Petersburg, Russian Federation.
    Glaser, J.
    Department of Chemistry, Royal Institute of Technology (KTH), S-100 44 Stockholm, Sweden.
    Kovacs, M.
    Department of General and Inorganic Chemistry, University of Pannonia, Pf. 158, H-8201, Veszprém, Hungary.
    Horvath, A.
    Horváth, A., Department of General and Inorganic Chemistry, University of Pannonia, Pf. 158, H-8201, Veszprém, Hungary.
    Metal-metal bonding in tetracyanometalates (M = PtII, Pd II, NiII) of monovalent thallium. Crystallographic and spectroscopic characterization of the new compounds Tl2Ni(CN) 4 and Tl2Pd(CN)42007In: Inorganic Chemistry, ISSN 0020-1669, E-ISSN 1520-510X, Vol. 46, no 11, p. 4642-4653Article in journal (Refereed)
    Abstract [en]

    The new crystalline compounds Tl2Ni(CN)4 and Tl 2Pd(CN)4 were synthesized by several procedures. The structures of the compounds were determined by single-crystal X-ray diffraction. The compounds are isostructural with the previously reported platinum analogue, Tl2Pt(CN)4. A new synthetic route to the latter compound is also suggested. In contrast to the usual infinite columnar stacking of [M(CN)4]2- ions with short intrachain M-M separations, characteristic of salts of tetracyanometalates of NiII, Pd II, and PtII, the structure of the thallium compounds is noncolumnar with the two TlI ions occupying axial vertices of a distorted pseudo-octahedron of the transition metal, [MTl2C 4], The Tl-M distances in the compounds are 3.0560(6), 3.1733(7), and 3.140(1) Å for NiII, PdII, and PtII, respectively. The short Tl-Ni distance in Tl2Ni(CN)4 is the first example of metal-metal bonding between these two metals. The strength of the metal-metal bonds in this series of compounds was assessed by means of vibrational spectroscopy. Rigorous calculations, performed on the molecules in D4h point group symmetry, provide force constants for the Tl-M stretching vibration constants of 146.2, 139.6, and 156.2 N/m for the Ni II, PdII, and PtII compounds, respectively, showing the strongest metal-metal bonding in the case of the Tl-Pt compound. Amsterdam density-functional calculations for isolated Tl2M(CN) 4 molecules give Tl-M geometry-optimized distances of 2.67, 2.80, and 2.84 Å for M = NiII, PdII, and PtII, respectively. These distances are all substantially shorter than the experimental values, most likely because of intermolecular Tl-N interactions in the solid compounds. Time-dependent density-functional theory calculations reveal a low-energy, allowed transition in all three compounds that involves excitation from an a1g orbital of mixed Tl 6pz-M nd z2 character to an a2u orbital of dominant Tl 6pz character. © 2007 American Chemical Society.

  • 10.
    Marion, Ronan
    et al.
    University of Caen Basse Normandie, France.
    Sguerra, Fabien
    CEA, France.
    Di Meo, Florent
    Linköping University, Department of Physics, Chemistry and Biology, Computational Physics. Linköping University, The Institute of Technology.
    Sauvageot, Elodie
    University of Caen Basse Normandie, France.
    Lohier, Jean-Francois
    University of Caen Basse Normandie, France.
    Daniellou, Richard
    University of Orleans, France.
    Renaud, Jean-Luc
    University of Caen Basse Normandie, France.
    Linares, Mathieu
    Linköping University, Department of Physics, Chemistry and Biology, Computational Physics. Linköping University, The Institute of Technology.
    Hamel, Matthieu
    CEA, France.
    Gaillard, Sylvain
    University of Caen Basse Normandie, France.
    NHC Copper(I) Complexes Bearing Dipyridylamine Ligands: Synthesis, Structural, and Photoluminescent Studies2014In: Inorganic Chemistry, ISSN 0020-1669, E-ISSN 1520-510X, Vol. 53, no 17, p. 9181-9191Article in journal (Refereed)
    Abstract [en]

    We describe the synthesis of new cationic tricoordinated copper complexes bearing bidentate pyridine-type ligands and N-heterocyclic carbene as ancillary ligands. These cationic copper complexes were fully characterized by NMR, electrochemistry, X-ray analysis, and photophysical studies in different environments. Density functional theory calculations were also undertaken to rationalize the assignment of the electronic structure and the photophysical properties. These tricoordinated cationic copper complexes possess a stabilizing CH-pi interaction leading to high stability in both solid and liquid states. In addition, these copper complexes, bearing dipyridylamine ligands having a central nitrogen atom as potential anchoring point, exhibit very interesting luminescent properties that render them potential candidates for organic light-emitting diode applications.

  • 11.
    Nagy, P.
    et al.
    Dept. of Inorg. and Analyt. Chem., University of Debrecen, Pf. 21, H-4010 Debrecen, Hungary.
    Fischer, A.
    Department of Chemistry, Inorganic Chemistry, Royal Institute of Technology (KTH), S-100 44 Stockholm, Sweden.
    Glaser, J.
    Department of Chemistry, Inorganic Chemistry, Royal Institute of Technology (KTH), S-100 44 Stockholm, Sweden.
    Ilyukhin, A.
    Kurnakov Inst. of Gen./Inorg. Chem., Russian Academy of Sciences, Leninsky Prospect 31, 119 991 Moscow, Russian Federation.
    Maliarik, Mikhail
    Linköping University, The Institute of Technology. Linköping University, Department of Physics, Chemistry and Biology.
    Toth, I.
    Tóth, I., Dept. of Inorg. and Analyt. Chem., University of Debrecen, Pf. 21, H-4010 Debrecen, Hungary.
    Solubility, complex formation, and redox reactions in the Tl 2O3-HCN/CN--H2O system. Crystal structures of the cyano compounds Tl(CN)3·H2O, Na[Tl(CN)4]·3H2O, K[Tl(CN)4], and TlITlIII(CN)4 and of TlI2C2O2005In: Inorganic Chemistry, ISSN 0020-1669, E-ISSN 1520-510X, Vol. 44, no 7, p. 2347-2357Article in journal (Refereed)
    Abstract [en]

    Thallium(III) oxide can be dissolved in water in the presence of strongly complexing cyanide ions. TlIII is leached from its oxide both by aqueous solutions of hydrogen cyanide and by alkali-metal cyanides. The dominating cyano complex of thallium(III) obtained by dissolution of Tl 2O3 in HCN is [Tl(CN)3(Bq)] as shown by 205Tl NMR. The Tl(CN)3 species has been selectively extracted into diethyl ether from aqueous solution with the ratio CN -/TlIII = = 3. When aqueous solutions of the MCN (M = Na+, K+) salts are used to dissolve thallium(III) oxide, the equilibrium in liquid phase is fully shifted to the [Tl(CN) 4]- complex. The Tl(CN)3 and Tl(CN) 4- species have for the first time been synthesized in the solid state as Tl(CN)3·H2O (1), M[Tl(CN) 4] (M = Tl (2) and K (3)), and Na[Tl(CN)4]·3H 2O (4) salts, and their structures have been determined by single-crystal X-ray diffraction. In the crystal structure of 1, the thallium(III) ion has a trigonal bipyramidal coordination with three cyanide ions in the equatorial plane, while an oxygen atom of the water molecule and a nitrogen atom from a cyanide ligand, attached to a neighboring thallium complex, form a linear O-Tl-N fragment. In the three compounds of the tetracyano-thallium(III) complex, 2-4, the [Tl(CN)4]- unit has a distorted tetrahedral geometry. Along with the acidic leaching (enhanced by TlIII-CN- complex formation), an effective reductive dissolution of the thallium(III) oxide can also take place in the Tl 2O3-HCN-H2O system yielding thallium(I), while hydrogen cyanide is oxidized to cyanogen. The latter is hydrolyzed in aqueous solution giving rise to a number of products including (CONH2) 2, NCO-, and NH4+ detected by 14N NMR. The crystalline compounds, TlI[Tl III(CN)4], TlI2C2O 4, and (CONH2)2, have been obtained as products of the redox reactions in the system. © 2005 American Chemical Society.

  • 12.
    Nagy, P.
    et al.
    Dept. of Inorg. and Analyt. Chem., University of Debrecen, H-4010 Debrecen Pf. 21, Hungary.
    Toth, I.
    Tóth, I., Dept. of Inorg. and Analyt. Chem., University of Debrecen, H-4010 Debrecen Pf. 21, Hungary.
    Fabian, I.
    Fábián, I., Dept. of Inorg. and Analyt. Chem., University of Debrecen, H-4010 Debrecen Pf. 21, Hungary.
    Maliarik, Mikhail
    Linköping University, The Institute of Technology. Linköping University, Department of Physics, Chemistry and Biology.
    Glaser, J.
    Dept. of Chemistry, Inorg. Chemistry, Royal Institute of Technology (KTH), S-100 44 Stockholm, Sweden.
    Kinetics and Mechanism of Formation of the Platinum-Thallium Bond: The [(CN)5Pt-Tl(CN)3]3- Complex2003In: Inorganic Chemistry, ISSN 0020-1669, E-ISSN 1520-510X, Vol. 42, no 21, p. 6907-6914Article in journal (Refereed)
    Abstract [en]

    Formation kinetics of the metal-metal bonded [(CN)5PtTl(CN) 3]3- complex from Pt(CN)42- and Tl(CN)4- has been studied in the pH range of 5-10, using standard mix-and-measure spectrophotometric technique at pH 5-8 and stopped-flow method at pH > 8. The overall order of the reaction, Pt(CN) 42- + Tl(CN)4- ? [(CN) 5PtTl(CN)3]3-, is 2 in the slightly acidic region and 3 in the alkaline region, which means first order for the two reactants in both cases and also for CN- at high pH. The two-term rate law corresponds to two different pathways via the Tl(CN)3 and Tl(CN)4- complexes in acidic and alkaline solution, respectively. The two complexes are in fast equilibrium, and their actual concentration ratio is controlled by the concentration of free cyanide ion. The following expression was derived for the pseudo-first-order rate constant of the overall reaction: kobs = (k1a[Tl(CN) 4- + Kp[H+]))[CN-] free + k1b[TI(CN)4-] + (k1b/Kf), where k1a and k1b are the forward rate constants for the alkaline and slightly acidic paths, Kf is the stability constant of [(CN) 5PtTl(CN)3]3-, and Kp is the protonation constant of cyanide ion. k1a = 143 ± 13 M-2 s-1, k1b = 0.056 ± 0.004 M-1 s-1, Kf = 250 ± 54 M -1, and log Kp = 9.15 ± 0.05 (/ = 1 M NaClO 4, T = 298 K). Two possible mechanisms were postulated for the overall reaction in both pH regions, which include a metal-metal bond formation step and the coordination of the axial cyanide ion to the platinum center. The alternative mechanisms are different in the sequence of these steps.

  • 13.
    Nagy, P.
    et al.
    Dept. of Inorg. and Analyt. Chem., University of Debrecen, H-4010 Debrecen Pf. 21, Hungary.
    Toth, I.
    Tóth, I., Dept. of Inorg. and Analyt. Chem., University of Debrecen, H-4010 Debrecen Pf. 21, Hungary.
    Fabian, I.
    Fábián, I., Dept. of Inorg. and Analyt. Chem., University of Debrecen, H-4010 Debrecen Pf. 21, Hungary.
    Maliarik, Mikhail
    Linköping University, The Institute of Technology. Linköping University, Department of Physics, Chemistry and Biology.
    Glaser, J.
    Department of Chemistry, Inorganic Chemistry, Royal Institute of Technology (KTH), S-100 44 Stockholm, Sweden.
    Kinetics and mechanism of platinum-thallium bond formation: The binuclear [(CN)5Pt-TI(CN)]- and the trinuclear [(CN) 5Pt-TI-Pt(CN)5]3- complex2004In: Inorganic Chemistry, ISSN 0020-1669, E-ISSN 1520-510X, Vol. 43, no 17, p. 5216-5221Article in journal (Refereed)
    Abstract [en]

    Formation kinetics of the metal-metal bonded binuclear [(CN) 5Pt-TI(CN)- (1) and the trinuclear [(CN) 5Pt-TI-Pt-(CN)5]3- (2) complexes is studied, using the standard mix-and-measure spectrophotometric method. The overall reactions are Pt(CN)42- + TI(CN)2+ ? 1 and Pt(CN)42- + [(CN)5Pt-TI(CN)] - ? 2. The corresponding expressions for the pseudo-first-order rate constants are kobs = (k1[TI(CN) 2+] + k-1)[TI(CN)2+] (at TI(CN)2+ excess) and kobs = (k 2b[Pt(CN)42-] + k-2b)[HCN] (at Pt(CN)42- excess), and the computed parameters are k 1 = 1.04 ± 0.02 M-2 s-1, k-1 = k1/K1, = 7 x 10-5 M-1 s -1 and k2b = 0.45 ± 0.04 M-2 s -1, K2b = 26 ± 6 M-1, k-2b = k2b/K2b = 0.017 M-1 s-1, respectively. Detailed kinetic models are proposed to rationalize the rate laws. Two important steps need to occur during the complex formation in both cases: (i) metal-metal bond formation and (ii) the coordination of the fifth cyanide to the platinum site in a nucleophilic addition. The main difference in the formation kinetics of the complexes is the nature of the cyanide donor in step ii. In the formation of [(CN)5Pt-TI(CN)]-, TI(CN) 2+ is the source of the cyanide ligand, while HCN is the cyanide donating agent in the formation of the trinuclear species. The combination of the results with previous data predict the following reactivity order for the nucleophilic agents: CN- > TI(CN)2+ > HCN.

  • 14.
    Nilsson, K.B.
    et al.
    Department of Chemistry, Swedish University of Agricultural Sciences, P.O. Box 7015, SE-750 07 Uppsala, Sweden.
    Maliarik, Mikhail
    Linköping University, The Institute of Technology. Linköping University, Department of Physics, Chemistry and Biology.
    Persson, I.
    Department of Chemistry, Swedish University of Agricultural Sciences, P.O. Box 7015, SE-750 07 Uppsala, Sweden.
    Fischer, A.
    Department of Chemistry, Royal Institute of Technology, SE-100 44 Stockholm, Sweden.
    Ullstrom, A.-S.
    Ullström, A.-S., Department of Chemistry, Swedish University of Agricultural Sciences, P.O. Box 7015, SE-750 07 Uppsala, Sweden.
    Eriksson, L.
    Department of Physical, Inorganic and Structural Chemistry, Stockholm University, SE-106 91 Stockholm, Sweden.
    Sandstrom, M.
    Sandström, M., Department of Physical, Inorganic and Structural Chemistry, Stockholm University, SE-106 91 Stockholm, Sweden.
    Coordination chemistry of mercury(II) in liquid and aqueous ammonia solution and the crystal structure of tetraamminemercury(II) perchlorate2008In: Inorganic Chemistry, ISSN 0020-1669, E-ISSN 1520-510X, Vol. 47, no 6, p. 1953-1964Article in journal (Refereed)
    Abstract [en]

    The ammonia solvated mercury(II) ion has been structurally characterized in solution by means of EXAFS, 199Hg NMR, and Raman spectroscopy and in solid solvates by combining results from X-ray single crystal and powder diffraction, thermogravimetry, differential scanning calorimetry, EXAFS, and Raman spectroscopy. Crystalline tetraamminemercury(II) perchlorate, [Hg(NH 3)4](ClO4)2, precipitates from both liquid ammonia and aqueous ammonia solution, containing tetraamminemercury(II) complexes. The orthorhombic space group (Pnma) imposes Cs symmetry on the tetraamminemercury(II) complexes, which is lost at a phase transition at about 220 K. The Hg-N bond distances are 2.175(14), 2.255(16), and 2 x 2.277(9) Å, with a wide N-Hg-N angle between the two shortest Hg-N bonds, 122.1(7)°, at ambient temperature. A similar distorted tetrahedral coordination geometry is maintained in liquid ammonia and aqueous ammonia solutions with the mean Hg-N bond distances 2.225(12) and 2.226(6) Å, respectively. When heated to 400 K the solid tetraamminemercury(II) Perchlorate decomposes to diamminemercury(II) Perchlorate, [Hg(NH3) 2](ClO4)2, with the mean Hg-N bond distance 2.055(6) Å in a linear N-Hg-N unit. The mercury atoms in the latter compound form a tetrahedral network, connected by perchlorate oxygen atoms, with the closest Hg?Hg distance being 3.420(3) Å. The preferential solvation and coordination changes of the mercury(II) ion in aqueous ammonia, by varying the total NH3:Hg(II) mole ratio from 0 to 130, were followed by 199Hg NMR. Solid [Hg(NH3)4](ClO 4)2 precipitates while [Hg(H2O) 6]2+ ions remain in solution at mole ratios below 3-4, while at high mole ratios, [Hg(NH3)4]2+ complexes dominate in solution. The principal bands in the vibrational spectrum of the [Hg(NH3)4]2+ complex have been assigned. © 2008 American Chemical Society.

  • 15.
    Spektor, Kristina
    et al.
    ESRF, France.
    Crichton, Wilson A.
    ESRF, France.
    Filippov, Stanislav
    Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering. Stockholm Univ, Sweden.
    Simak, Sergey
    Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering.
    Haussermann, Ulrich
    Stockholm Univ, Sweden.
    Exploring the Mg-Cr-H System at High Pressure and Temperature via in Situ Synchrotron Diffraction2019In: Inorganic Chemistry, ISSN 0020-1669, E-ISSN 1520-510X, Vol. 58, no 16, p. 11043-11050Article in journal (Refereed)
    Abstract [en]

    The complex transition metal hydride Mg3CrH8 has been previously synthesized using high pressure conditions. It contains the first group 6 homoleptic hydrido complex, [Cr(II)H-7](5-). Here, we investigated the formation of Mg3CrH8 by in situ studies of reaction mixtures of 3MgH(2)-Cr-H-2 at 5 GPa. The formation of the known orthorhombic form (o-Mg3CrH8) was noticed at temperatures above 635 degrees C, albeit at a relatively slow rate. At temperatures around 750 degrees C a high temperature phase formed rapidly, which upon slow cooling converted into o-Mg3CrH8. The phase transition at high pressures occurred reversibly at similar to 735 degrees C upon heating and at similar to 675 degrees C upon slow cooling. Upon rapid cooling, a monoclinic polymorph (m-Mg3CrH8) was afforded which could be subsequently recovered and analyzed at ambient pressure. m-Mg3CrH8 was found to crystallize in P2(1)/n space group (a = 5.128 angstrom, b = 16.482 angstrom, c = 4.805 angstrom, beta = 90.27 degrees). Its structure elucidation from high resolution synchrotron powder diffraction data was aided by first-principles DFT calculations. Like the orthorhombic polymorph, m-Mg3CrH8 contains pentagonal bipyramidal complexes [CrH7](5-) and interstitial H-. The arrangement of metal atoms and interstitial H- resembles closely that of the high pressure orthorhombic form of Mg3MnH7. This suggests similar principles of formation and stabilization of hydrido complexes at high pressure and temperature conditions in the Mg-Cr-H and Mg-Mn-H systems. Calculated enthalpy versus pressure relations predict o-Mg3CrH8 being more stable than m-Mg3CrH8 by 6.5 kJ/mol at ambient pressure and by 13 kJ/mol at 5 GPa. The electronic structure of m-Mg3CrH8 is very similar to that of o-Mg3CrH8. The stable 18-electron complex [CrH7](5-) is mirrored in the occupied states, and calculated band gaps are around 1.5 eV.

  • 16.
    Spektor, Kristina
    et al.
    ESRF, France.
    Crichton, Wilson A.
    ESRF, France.
    Konar, Sumit
    Univ Edinburgh, Scotland; Univ Edinburgh, Scotland.
    Filippov, Stanislav
    Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering.
    Klarbring, Johan
    Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering.
    Simak, Sergey
    Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering.
    Haussermann, Ulrich
    Stockholm Univ, Sweden.
    Unraveling Hidden Mg-Mn-H Phase Relations at High Pressures and Temperatures by in Situ Synchrotron Diffraction2018In: Inorganic Chemistry, ISSN 0020-1669, E-ISSN 1520-510X, Vol. 57, no 3, p. 1614-1622Article in journal (Refereed)
    Abstract [en]

    The MgMnH system was investigated by in situ high pressure studies of reaction mixtures MgH2MnH2. The formation conditions of two complex hydrides with composition Mg3MnH7 were established. Previously known hexagonal Mg3MnH7 (h-Mg3MnH7) formed at pressures 1.52 GPa and temperatures between 480 and 500 degrees C, whereas an orthorhombic form (o-Mg3MnH7) was obtained at pressures above 5 GPa and temperatures above 600 degrees C. The crystal structures of the polymorphs feature octahedral [Mn(I)H-6](5) complexes and interstitial H-. Interstitial H- is located in trigonal bipyramidal and square pyramidal interstices formed by Mg2+ ions in h- and o-Mg3MnH7, respectively. The hexagonal form can be retained at ambient pressure, whereas the orthorhombic form upon decompression undergoes a distortion to monoclinic Mg3MnH7 (m-Mg3MnH7). The structure elucidation of o- and m-Mg3MnH7 was aided by first-principles density functional theory (DFT) calculations. Calculated enthalpy versus pressure relations predict m- and o-Mg3MnH7 to be more stable than h-Mg3MnH7 above 4.3 GPa. Phonon calculations revealed o-Mg3MnH7 to be dynamically unstable at pressures below 5 GPa, which explains its phase transition to m-Mg3MnH7 on decompression. The electronic structure of the quenchable polymorphs h- and m-Mg3MnH7 is very similar. The stable 18-electron complex [MnH6](5-) is mirrored in the occupied states, and calculated band gaps are around 1.5 eV. The study underlines the significance of in situ investigations for mapping reaction conditions and understanding phase relations for hydrogen-rich complex transition metal hydrides.

  • 17.
    Zhang, Xuanjun
    et al.
    Structure Research Laboratory and Department of Chemistry, University of Science and Technology of China.
    Xie, Yi
    Structure Research Laboratory and Department of Chemistry, University of Science and Technology of China.
    Yu, Wentao
    The State Key Laboratory of Crystal Materials, Shandong University, China.
    Zhao, Qingrui
    Structure Research Laboratory and Department of Chemistry, University of Science and Technology of China.
    Jiang, Minhua
    The State Key Laboratory of Crystal Materials, Shandong University, China.
    Tian, Yupeng
    Department of Chemistry, Anhui University, China.
    Formation of A Novel 1D Supramolecule [HgCl2(ptz)]2·HgCl2 (ptz = Phenothiazine): A New Precursor to Submicrometer Hg2Cl2 Rods2003In: Inorganic Chemistry, ISSN 0020-1669, E-ISSN 1520-510X, Vol. 42, no 12, p. 3734-3737Article in journal (Refereed)
    Abstract [en]

    A novel supramolecule [HgCl2(ptz)]2·HgCl2 (ptz = phenothiazine) with uncoordinated inorganic salt HgCl2 presented in a 1D chain was first prepared and then successfully applied as a new precursor in the preparation of submicrometer Hg2Cl2 rods. Single crystal X-ray analysis showed that the 1D chain structure is stabilized by hydrogen bonds between adjacent chains and the coordination mode of the ligand phenothiazine is unusual with large steric inhibition other than the chain directions. The results revealed that the particular chain structure plays a significant role in the formation of the Hg2Cl2 rods.

  • 18.
    Zhou, Xiao-Ping
    et al.
    Department of Chemistry, Shantou University, China.
    Li, Dan
    Department of Chemistry, Shantou University, China.
    zheng, Shao-Liang
    School of Chemistry and Chemical Engineering, Sun Yat-Sen University, China.
    Zhang, Xuanjun
    Department of Chemistry, Shantou University, China.
    Wu, Tao
    Department of Chemistry, Shantou University, China.
    Cu(I) or Cu(I)-Cu(II) Mixed-Valence Complexes of 2,4,6-Tri(2-pyridyl)-1,3,5-triazine: Syntheses, Structures, and Theoretical Study of the Hydrolytic Reaction Mechanism2006In: Inorganic Chemistry, ISSN 0020-1669, E-ISSN 1520-510X, Vol. 45, no 18, p. 7119-7125Article in journal (Refereed)
    Abstract [en]

    The reactions of 2,4,6-tri(2-pyridyl)-1,3,5-triazine (tpt) with copper(I) halides under solvothermal or traditional conditions yielded two polymeric Cu(I) complexes [Cu2I2(tpt)]n (1) and [Cu3I3(tpt)]n (2), one mixed-valence Cu(I)−Cu(II) complex [Cu4Cl2I4(tpt)2] (3), and two Cu(II) complexes [CuBr(bpca)] (4) and [CuI(bpca)] (5) (bpca = bis(2-pyridylcarbonyl)amine). Complex 1 is a zigzag chain with tpt in a bis-bipyridine-like coordination mode, whereas complex 2 with tpt chelating three Cu(I) cations is a ladderlike coordination polymer. Complex 3 is mixed-valence, with Cu(I) in a distorted tetrahedral geometry and Cu(II) in a distorted square pyramidal geometry, forming a ladderlike supramolecular chain. Complexes 4 and 5 are the products of in situ hydrolysis of tpt involving the oxidation of Cu(I). The synthesis and characterization of complex 1, 2, and 5 indicated that Cu(I) cannot promote the hydrolysis of tpt. The theoretical study shows that the main effect for hydrolysis of tpt is the electron-withdrawing effect of metal ions.

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