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  • 1.
    Das, Biswanath
    et al.
    Lund University, Sweden.
    Lee, Bao-Lin
    Stockholm University, Sweden.
    Karlsson, Erik A.
    Stockholm University, Sweden.
    Akermark, Torbjorn
    Stockholm University, Sweden.
    Shatskiy, Andrey
    Stockholm University, Sweden.
    Demeshko, Serhiy
    University of Gottingen, Germany.
    Liao, Rong-Zhen
    Huazhong University of Science and Technology, Peoples R China.
    Laine, Tanja M.
    Stockholm University, Sweden.
    Haukka, Matti
    University of Jyvaskyla, Finland.
    Zeglio, Erica
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Biomolekylär och Organisk Elektronik. Linköpings universitet, Tekniska fakulteten.
    Abdel-Magied, Ahmed F.
    Stockholm University, Sweden.
    Siegbahn, Per E. M.
    Stockholm University, Sweden.
    Meyer, Franc
    University of Gottingen, Germany.
    Karkas, Markus D.
    Stockholm University, Sweden.
    Johnston, Eric V.
    Stockholm University, Sweden.
    Nordlander, Ebbe
    Lund University, Sweden.
    Åkermark, Bjorn
    Stockholm University, Sweden.
    Water oxidation catalyzed by molecular di- and nonanuclear Fe complexes: importance of a proper ligand framework2016Ingår i: Dalton Transactions, ISSN 1477-9226, E-ISSN 1477-9234, Vol. 45, nr 34, s. 13289-13293Artikel i tidskrift (Refereegranskat)
    Abstract [en]

    The synthesis of two molecular iron complexes, a dinuclear iron(III,III) complex and a nonanuclear iron complex, based on the di-nucleating ligand 2,2-(2-hydroxy-5-methyl-1,3-phenylene)bis(1H-benzo[d]imidazole-4-carboxylic acid) is described. The two iron complexes were found to drive the oxidation of water by the one-electron oxidant [Ru(bpy)(3)](3+).

  • 2.
    Desroches, C.
    et al.
    Laboratoire des Multimatériaux et Interfaces, UMR 5615 CNRS, Université Claude Bernard-Lyon 1, F-69622 Villeurbanne, France.
    Lopes, C.
    Kessler, V.
    Division of Inorganic and Physical Chemistry, Institute of Chemistry, Swedish University of Agricultural Sciences, 750 07 Uppsala, Sweden.
    Parola, S.
    Laboratoire des Multimatériaux et Interfaces, UMR 5615 CNRS, Université Claude Bernard-Lyon 1, F-69622 Villeurbanne, France.
    Design and synthesis of multifunctional thiacalixarenes and related metal derivatives for the preparation of sol-gel hybrid materials with non-linear optical properties2003Ingår i: Dalton Transactions, ISSN 1477-9226, E-ISSN 1477-9234, nr 10, s. 2085-2092Artikel i tidskrift (Refereegranskat)
    Abstract [en]

    Thiacalixarenes bearing phenylazo or ethynylic groups on the lower rims were prepared and fully characterized. The functional groups were chosen for their ability to increase the electron delocalisation over the molecule and to form metal complexes. The formation of complexes between phenylazothiacalixarenes and metal salts (Zn2+, Ag+...), and the synthesis of platinum acetylides from ethynylthiacalixarenes were investigated. Preliminary studies on optical limiting properties for both ligands and complexes is reported. Clamping levels of ~4 µJ at 532 nm, were observed for both tetra(pentylphenylethynyl)tetrapropoxythiacalix[4]arcne (150 mM in THF, 99% transmission) and the platinum complex (30 mM in THF, 83% transmission). A second functionalisation (upper rims) with metal alkoxide groups has also been investigated in order to prepare hybrid materials incorporating the optically active molecule. The same macrocycle core was thus bifunctionalised, and used for its optical properties on one side and as a precursor of an inorganic network for hybrid materials on the other. © The Royal Society of Chemistry 2003.

  • 3.
    dos Santos, Renato B.
    et al.
    University of Federal Bahia, Brazil.
    Rivelino, R.
    University of Federal Bahia, Brazil.
    de Brito Mota, F.
    University of Federal Bahia, Brazil.
    Kakanakova-Gueorguie, Anelia
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Halvledarmaterial. Linköpings universitet, Tekniska högskolan.
    Gueorguiev, Gueorgui Kostov
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Tunnfilmsfysik. Linköpings universitet, Tekniska högskolan.
    Feasibility of novel (H3C)(n)X(SiH3)(3-n) compounds (X = B, Al, Ga, In): structure, stability, reactivity, and Raman characterization from ab initio calculations2015Ingår i: Dalton Transactions, ISSN 1477-9226, E-ISSN 1477-9234, Vol. 44, nr 7, s. 3356-3366Artikel i tidskrift (Refereegranskat)
    Abstract [en]

    We employ ab initio calculations to predict the equilibrium structure, stability, reactivity, and Raman scattering properties of sixteen different (H3C)(n)X(SiH3)(3-n) compounds (X = B, Al, Ga, In) with n = 0-3. Among this methylsilylmetal family, only the (H3C)(3)X members, i.e., trimethylboron (TMB), trimethylaluminum (TMA), trimethylgallium (TMG), and trimethylindium (TMI), are currently well-studied. The remaining twelve compounds proposed here open up a two-dimensional array of new possibilities for precursors in various deposition processes, and evoke potential applications in the chemical synthesis of other compounds. We infer that within the (H3C)(n)X(SiH3)(3-n) family, the compounds with fewer silyl groups (and consequently with more methyl groups) are less reactive and more stable. This trend is verified from the calculated cohesive energy, Gibbs free energy of formation, bond strength, and global chemical indices. Furthermore, we propose sequential reaction routes for the synthesis of (H3C)(n)X(SiH3)(3-n) by substitution of methyl by silyl groups, where the silicon source is the silane gas. The corresponding reaction barriers for these chemical transformations lie in the usual energy range typical for MOCVD processes. We also report the Raman spectra and light scattering properties of the newly proposed (H3C)(n)X(SiH3)(3-n) compounds, in comparison with available data of known members of this family. Thus, our computational experiment provides useful information for a systematic understanding of the stability/reactivity and for the identification of these compounds.

  • 4.
    Haeussermann, Ulrich
    et al.
    Arizona State University.
    Mikhaylushkin, Arkady
    Linköpings universitet, Institutionen för fysik, kemi och biologi, Teoretisk Fysik. Linköpings universitet, Tekniska högskolan.
    Electron-poor antimonides: complex framework structures with narrow band gaps and low thermal conductivity2010Ingår i: Dalton Transactions, ISSN 1477-9226, E-ISSN 1477-9234, Vol. 39, nr 4, s. 1036-1045Artikel i tidskrift (Refereegranskat)
    Abstract [en]

    Binary zinc and cadmium antimonides and their ternary relatives with indium display complex crystal structures, but reveal at the same time narrow band gaps in their electronic structure at or close to the Fermi level. It is argued that these systems represent "electron-poor framework semiconductors" (EPFS) with average valence electron concentrations between three and four. EPFS materials constituted of metal and semimetal atoms form a common, weakly polar framework containing multi-center bonded structural entities. The localized multi-center bonding feature is thought to be the key to structurally complex semiconductors. In this respect electron-poor antimonides become related to modifications of elemental boron. Electron-poor antimonides show promising thermoelectric properties, especially through a remarkably low thermal conductivity. At the same time the thermal stability of these compounds is rather limited because of temperature polymorphism and/or comparatively low melting or decomposition temperatures ( usually below 600 K).

  • 5.
    Nilsson, K.B.
    et al.
    Department of Chemistry, Swedish University of Agricultural Sciences, P.O.Box 7015, SE-750 07, Uppsala, Sweden.
    Maliarik, Mikhail
    Linköpings universitet, Tekniska högskolan. Linköpings universitet, Institutionen för fysik, kemi och biologi.
    Persson, I.
    Department of Chemistry, Swedish University of Agricultural Sciences, P.O.Box 7015, SE-750 07, Uppsala, Sweden.
    Sandstrom, M.
    Sandström, M., Department of Physical, Inorganic and Structural Chemistry, Stockholm University, SE-106 91, Stockholm, Sweden.
    Structure of solvated mercury(ii) halides in liquid ammonia, triethyl phosphite and tri-n-butylphosphine solution2008Ingår i: Dalton Transactions, ISSN 1477-9226, E-ISSN 1477-9234, nr 17, s. 2303-2313Artikel i tidskrift (Refereegranskat)
    Abstract [en]

    Liquid ammonia, trialkyl phosphites, and especially trialkylphosphines, are very powerful electron-pair donor solvents with soft bonding character. The solvent molecules act as strongly coordinating ligands towards mercury(ii), interacting strongly enough to displace halide ligands. In liquid ammonia mercury(ii) chloride solutions separate into two liquid phases, the upper contains tetraamminemercury(ii) complexes, [Hg(NH3)4] 2+, and chloride ions in low concentration, while the lower is a dense highly concentrated solution of [Hg(NH3)4] 2+ entities, ca. 1.4 mol dm-3, probably ion-paired by hydrogen bonds to the chloride ions. Mercury(ii) bromide also dissociates to ionic complexes in liquid ammonia and forms a homogeneous solution for which 199Hg NMR indicates weak bromide association with mercury(ii). When dissolving mercury(ii) iodide in liquid ammonia and triethyl phosphite solvated molecular complexes form in the solutions. The Raman ?(I-Hg-I) symmetric stretching frequency is 132 cm-1 for the pseudo-tetrahedral [HgI 2(NH3)2] complex formed in liquid ammonia, corresponding to DS = 56 on the donor strength scale. For the Hg(ClO4)2/NH4I system in liquid ammonia a 199Hg NMR study showed [HgI4]2- to be the dominating mercury(ii) complex for mole ratios n(I-): n(Hg 2+) 6. A large angle X-ray scattering (LAXS) study of mercury(ii) iodide in triethyl phosphite solution showed a [HgI2(P(OC 4H9)3)2] complex with the Hg-I and Hg-P bond distances 2.750(3) and 2.457(4) Å, respectively, in near tetrahedral configuration. Trialkylphosphines generally form very strong bonds to mercury(ii), dissociating all mercury(ii) halides. Mercury(ii) chloride and bromide form solid solvated mercury(ii) halide salts when treated with tri-n-butylphosphine, because of the low permittivity of the solvent. A LAXS study of a melt of mercury(ii) iodide in tri-n-butylphosphine at 330 K resulted in the Hg-I and Hg-P distances 2.851(3) and 2.468(4) Å, respectively. The absence of a distinct I-I distance indicates flexible coordination geometry with weak and non-directional mercury(ii) iodide association within the tri-n-butylphosphine solvated complex. This journal is © The Royal Society of Chemistry.

  • 6.
    Zhou, Xiao-ping
    et al.
    Department of Chemistry, Shantou University, China.
    Li, Dan
    Department of Chemistry, Shantou University, China.
    Wu, Tao
    Department of Chemistry, Shantou University, China.
    Zhang, Xuanjun
    Department of Chemistry, Shantou University, China.
    Syntheses of supramolecular CuCN complexes by decomposing CuSCN: a general route to CuCN coordination polymers?2006Ingår i: Dalton Transactions, ISSN 1477-9226, E-ISSN 1477-9234, nr 20, s. 2435-2443Artikel i tidskrift (Refereegranskat)
    Abstract [en]

    The solvothermal reaction of CuSCN with 1,2-bis(diphenylphosphino)ethane (dppe) yielded a coordination polymer, which was characterized to be a complex of CuCN and 1,2-bis(diphenylthiophosphinyl)ethane (dppeS2): [(CuCN)2(dppeS2)]n (1). The identification of complex 1 reveals that CuSCN was decomposed and the sulfur was transferred to dppe, and represents a new example of the transformation of inorganic sulfur to organic sulfur. The weak coordination interactions between CuCN and dppeS2 indicate that dppeS2 may be substituted by ligands with strong coordination ability. The ligand 2,4,6-tris(2-pyridyl)-1,3,5-triazine (tpt) was chosen as a substitute ligand. Three novel CuCN coordination polymers of tpt were synthesized and characterized: [Cu2(CN)2(tpt)]n (2) with a 3-D (10,3)-a network, [Cu2(CN)2(tpt)]n (3) and [Cu2(SCN)(CN)(tpt)]n (4) both with a 2-D (6,3) network, and only complex 2 can be obtained from CuCN directly. Interestingly, compounds 2 and 3 are genuine high-dimensional supramolecular isomers. During the syntheses of 2-4, single crystals of dppeS2 were isolated, which indicates it was substituted by tpt ligand and also confirmed the transformation of sulfur from CuSCN to dppe. The transformation of sulfur can be observed only when the temperature is relative high (>160 degrees C). At 140 degrees C, complex 5 containing only CuSCN was attained and no dppeS2 has been monitored in the resulting filtrate.

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