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Inorganic Chemistry

Duenpen Unjaroen, Marcel Swart, Wesley R Browne
Phenolato moieties impart redox flexibility to metal complexes due their accessible (oxidative) redox chemistry and have been proposed as functional ligand moieties in redox non-innocent ligand based transition metal catalysis. Here, the electro- and spectroelectrochemistry of phenolato based μ-oxo-diiron(III) complexes [(L(1))Fe(μ-O)Fe(L(1))](2+) (1) and [(L(2))Fe(μ-O)Fe(L(2))](2+) (2), where L(1) = 2-(((di(pyridin-2-yl)methyl)(pyridin-2-ylmethyl)amino)methyl)phenol and L(2) = 3,5-di-tert-butyl-2-(((di(pyridin-2-yl)methyl)(pyridin-2-ylmethyl)amino)methyl)phenol, is described...
December 9, 2016: Inorganic Chemistry
Lidia Mazzuca, Laura Cañadillas-Delgado, J Alberto Rodríguez-Velamazán, Oscar Fabelo, Marco Scarrozza, Alessandro Stroppa, Silvia Picozzi, Jiong-Peng Zhao, Xian-He Bu, Juan Rodríguez-Carvajal
A study of the magnetic structure of the [NH2(CH3)2]n[Fe(III)M(II)(HCOO)6]n niccolite-like compounds, with M(II) = Co(II) (2) and Mn(II) (3) ions, has been carried out using neutron diffraction and compared with the previously reported Fe(II)-containing compound (1). The inclusion of two different metallic atoms into the niccolite-like structure framework leads to the formation of isostructural compounds with very different magnetic behaviors due to the compensation or not of the different spins involved in each lattice...
December 9, 2016: Inorganic Chemistry
Nora Jenny Vollmers, Patrick Müller, Alexander Hoffmann, Sonja Herres-Pawlis, Martin Rohrmüller, Wolf Gero Schmidt, Uwe Gerstmann, Matthias Bauer
High-energy-resolution-fluorescence-detected X-ray absorption near-edge structure (HERFD-XANES) spectroscopy is shown to be a sensitive tool to investigate the electronic changes of copper complexes induced by geometric distortions caused by the ligand backbone as a model for the entatic state. To fully exploit the information contained in the spectra gained by the high-energy-resolution technique, (time-dependent) density functional theory calculations based on plane-wave and localized orbital basis sets are performed, which in combination allow the complete spectral range from the prepeak to the first resonances above the edge step to be covered...
November 4, 2016: Inorganic Chemistry
Markus Ströbele, Robert Thalwitzer, H-Jürgen Meyer
Molybdenum iodides are prepared based on a new way of synthesis, namely, via reductive metathesis reaction of MoCl5 with SiI4. MoI3 was formed at 150 °C. Mo6I12 and the new molybdenum iodides Mo6I16 and Mo6I18 with the well-known [Mo6I8](4+) cluster core were obtained in the temperature range 550-600 °C. Compounds were structurally characterized by powder and single-crystal X-ray diffraction techniques.
November 4, 2016: Inorganic Chemistry
Samira G Reis, Matteo Briganti, Stéphane Soriano, Guilherme P Guedes, Sergiu Calancea, Carmen Tiseanu, Miguel A Novak, Miguel A Del Águila-Sánchez, Federico Totti, Fernando Lopez-Ortiz, Marius Andruh, Maria G F Vaz
Binuclear complexes with general formula [Ln2(hfac)6(H2O)2(dppnTEMPO)] (Ln(III) = Gd, Tb, and Dy) have been obtained using the paramagnetic ligand 1-piperidinyl-4-[(diphenylphosphinyl)amino]-2,2,6,6-tetramethyl (dppnTEMPO) as a bridge. One of the lanthanide ions is ferromagnetically coupled with the TEMPO moiety. Two of the complexes (Dy and Tb) show slow relaxation of the magnetization, and the non-magneto-equivalence of the two Ln(III) ions was clearly observed. The ab initio CASSCF calculations were employed to confirm this behavior, as well as to rationalize the Ln-Rad interaction...
November 4, 2016: Inorganic Chemistry
Chandra Sekhar Bongu, Jeevani Ragupathi, Kalaiselvi Nallathamby
MnFeO3, investigated for its application in sensors, catalysis, and semiconductors, was explored for the first time as anode for lithium ion batteries in the form of MnFeO3/multiwalled carbon nanotubes (MWCNT) composite. A scalable and highly reproducible sonochemical process was adopted to form the composite, wherein the interweaved MWCNT ensures better electronic conductivity and pinning of pristine MnFeO3 particles with a conductive coating. MnFeO3/MWCNT composite anode exhibits superior electrochemical properties than pristine MnFeO3 anode in such a manner that a steady-state reversible capacity of 840 mAh g(-1) was obtained at 0...
November 3, 2016: Inorganic Chemistry
Sebastien Kerisit, Eric J Bylaska, Michael S Massey, Martin E McBriarty, Eugene S Ilton
Incorporation of economically or environmentally consequential polyvalent metals into iron (oxyhydr)oxides has applications in environmental chemistry, remediation, and materials science. A primary tool for characterizing the local coordination environment of such metals, and therefore building models to predict their behavior, is extended X-ray absorption fine structure spectroscopy (EXAFS). Accurate structural information can be lacking yet is required to constrain and inform data interpretation. In this regard, ab initio molecular dynamics (AIMD) was used to calculate the local coordination environment of minor amounts of U incorporated in the structure of goethite (α-FeOOH)...
November 3, 2016: Inorganic Chemistry
Doaa Domyati, Sydney L Hope, Reza Latifi, Micah D Hearns, Laleh Tahsini
Six new Cu(I) complexes with pincer N-heterocyclic carbene (NHC) ligands of the type 2,6-bis(3-alkylimidazol-2-ylidene)pyridine, I(R)(CNC), and 2,6-bis(3-alkylimidazol-2-ylidene)methylpyridine, I(R)(C^N^C), where R = Me, Et, and (i)Pr have been synthesized using Cu precursors and bis(imidazolium) salts. All of these compounds, namely, [Cu2(IMe(CNC))2](PF6)2, 1; [Cu2(IEt(CNC))2](PF6)2, 2; [Cu2(I(i)Pr(CNC))2](PF6)2, 3; [Cu(IMe(C^N^C))](PF6), 4; [Cu(IEt(C^N^C))](PF6), 5; and [Cu(I(i)Pr(C^N^C))](PF6), 6, have been characterized by (1)H and (13)C NMR spectroscopies, elemental analysis, solution conductivity, and electrochemical studies...
November 3, 2016: Inorganic Chemistry
Lokanath Patra, M R Ashwin Kishore, Ravindran Vidya, Anja O Sjåstad, Helmer Fjellvåg, Ponniah Ravindran
The magnetic and electronic properties of trilayer La4Ni3O8, similar to hole-doped cuprates, are investigated by performing full-potential linearized augmented plane wave method-based spin-polarized calculations with LDA and GGA functionals including Hubbard U parameters to account for strong correlation effects. On the basis of these calculations, we found that La4Ni3O8 is a C-type anti-ferromagnetic (C-AFM) Mott insulator in agreement with previous experimental and theoretical observations. Our calculations suggest that the two crystallographically nonequivalent nickel atoms Ni1 and Ni2 are found to be in high-spin state with an average valency of +1...
November 3, 2016: Inorganic Chemistry
Takashi Fukushima, Debashis Ghosh, Katsuaki Kobayashi, Hideki Ohtsu, Susumu Kitagawa, Koji Tanaka
Three Ru-CO complexes, [Ru(pbn)2(CO)2](2+), [Ru(pbn)2(CO)(COOH)](+), [Ru(pbn)2(CO)(COO)](0) [pbn = 2-(pyridin-2-yl)benzo[b]-1,5-naphthyridine], exist as equilibrium mixtures in aqueous solutions. Thermal decarboxylation of [Ru(pbn)2(CO)(COOH)](+) and/or [Ru(pbn)2(CO)(COO)](0) induces a two-electron reduction of pbn to form [Ru(pbn)(pbnHH)(CO)(OH2)](2+) [pbnHH = 2-(pyridin-2-yl)-5,10-dihydrobenzo[b]-1,5-naphthyridine] in H2O.
November 3, 2016: Inorganic Chemistry
Matilde Fondo, Jesús Doejo, Ana M García-Deibe, Jesús Sanmartín-Matalobos, Ramón Vicente, Mohamed S El-Fallah, Martín Amoza, Eliseo Ruiz
An imidazolidine-phenolate ligand HL yields quadruple-bridged (μ-NCNimidazolidine)2(μ-Ophenolate)2 ferromagnetic dinuclear nickel and cobalt complexes. Both kinds of bridges contribute to the ferromagnetic coupling, but the ferromagnetism of these samples is mainly ascribed to the double μ-Ophenolate links, on the basis of density functional theory calculations. These studies demonstrate not only that the short M-O-M angles of the M2O2 cores favors the parallel alignment of the electrons but also that these angles are the optimal ones for maximizing the ferromagnetic contribution in these complexes...
November 2, 2016: Inorganic Chemistry
John J Kiernicki, Robert F Higgins, Steven J Kraft, Matthias Zeller, Matthew P Shores, Suzanne C Bart
Investigation into the reactivity of reduced uranium species toward diazenes has revealed key intermediates in the four-electron cleavage of azobenzene. Trivalent Tp*2U(CH2Ph) (1a) (Tp* = hydrotris(3,5-dimethylpyrazolyl)borate) and Tp*2U(2,2'-bpy) (1b) both perform the two-electron reduction of diazenes affording η(2)-hydrazido complexes Tp*2U(AzBz) (2-AzBz) (AzBz = azobenzene) and Tp*2U(BCC) (2-BCC) (BCC = benzo[c]cinnoline) in contrast to precursors of the bis(Cp*) (Cp* = 1,2,3,4,5-pentamethylcyclopentadienide) ligand framework...
November 2, 2016: Inorganic Chemistry
Roberto Fernández de Luis, Edurne S Larrea, Joseba Orive, Luis Lezama, María I Arriortua
The average and commensurate superstructures of the one-dimensional coordination polymer {Cu(NO3)(H2O)}(HTae)(Bpy) (H2Tae = 1,1,2,2-tetraacetylethane, Bpy = 4,4'-bipyridine) were determined by single-crystal X-ray diffraction, and the possible symmetry relations between the space group of the average structure and the superstructure were checked. The crystal structure consists in parallel and oblique {Cu(HTae)(Bpy)} zigzag metal-organic chains stacked along the [100] crystallographic direction. The origin of the fivefold c axis in the commensurate superstructure is ascribed to a commensurate modulation of the coordination environment of the copper atoms...
November 2, 2016: Inorganic Chemistry
Yeye Ai, Yongguang Li, Huiqing Ma, Cheng-Yong Su, Vivian Wing-Wah Yam
A new series of cyclometalated platinum(II) complexes of N^C^N ligands, where N^C^N = 1,3-bis(1-n-alkylpyrazol-3-yl)benzene (bpzb), namely, [Pt(bpzb)Cl] (1 and 2) and [Pt(bpzb)(C≡C-R)] (3-10) (R = C6H5, C6H4-OCH3-p, C6H4-NO2-p, C6H4-NH2-p, 4-cholesteryl phenyl carbamate, and cholesteryl methylcarbamate) were synthesized and characterized. Their electrochemical and photophysical properties were investigated. Two of the platinum(II) complexes were also structurally characterized by X-ray crystallography, and short intermolecular C-H···Pt contacts were observed...
November 2, 2016: Inorganic Chemistry
Laura Lander, Marine Reynaud, Juan Rodríguez-Carvajal, Jean-Marie Tarascon, Gwenaëlle Rousse
We report herein on the magnetic properties and structures of orthorhombic Li2M(SO4)2 (M = Co, Fe) and their oxidized phases LixFe(SO4)2 (x = 1, 1.5), which were previously studied as potential cathode materials for Li-ion batteries. The particular structure of these orthorhombic compounds (space group Pbca) consists of a three-dimensional network of isolated MO6 octahedra enabling solely super-super-exchange interactions between transition metals. We studied the magnetic properties of these phases via temperature-dependent susceptibility measurements and applied neutron powder diffraction experiments to solve their magnetic structures...
November 2, 2016: Inorganic Chemistry
Christophe Fliedel, Vitor Rosa, Andrés Falceto, Patrick Rosa, Santiago Alvarez, Pierre Braunstein
No abstract text is available yet for this article.
November 2, 2016: Inorganic Chemistry
Ilya Captain, Gauthier J-P Deblonde, Peter B Rupert, Dahlia D An, Marie-Claire Illy, Emeline Rostan, Corie Y Ralston, Roland K Strong, Rebecca J Abergel
Targeted α therapy holds tremendous potential as a cancer treatment: it offers the possibility of delivering a highly cytotoxic dose to targeted cells while minimizing damage to surrounding healthy tissue. The metallic α-generating radioisotopes (225)Ac and (227)Th are promising radionuclides for therapeutic use, provided adequate chelation and targeting. Here we demonstrate a new chelating platform composed of a multidentate high-affinity oxygen-donating ligand 3,4,3-LI(CAM) bound to the mammalian protein siderocalin...
November 1, 2016: Inorganic Chemistry
Jingfang Yu, Jingjing Liu, Abraham Clearfield, Johnathan E Sims, Michael T Speiegle, Steven L Suib, Luyi Sun
Layered double hydroxide (LDH) single-layer nanosheets were synthesized through a single-step process in the presence of formamide. This one-step process is simple, fast, and efficient and thus is potentially viable for large-scale production. Two key factors for the growth of LDH single-layer nanosheets, formamide concentration and LDH layer charge, were investigated thoroughly. A higher formamide concentration and a higher LDH layer charge are favorable for the growth of LDH single-layer nanosheets. The LDH single-layer nanosheets obtained at the premium formamide concentration and LDH layer charge were characterized by X-ray diffraction (XRD), transmission electron microscopy (TEM), and atomic force micrscopy (AFM)...
November 1, 2016: Inorganic Chemistry
Rebecca L Melen, Robert J Less, Christopher M Pask, Jeremy M Rawson
The synthesis and structural characterization of a series of perfluoroaryldiselenadiazolyls [DSeDA; p-XC6F4CNSeSeN (X = F, Cl, Br, CF3, NO2, and CN for 2a-2f, respectively)] are described. Concentration-dependent solution UV/vis measurements on 2a follow the Beer-Lambert law and the transitions assigned through time-dependent density functional theory (TD-DFT) studies, indicating little propensity for dimerization in solution (10(-3)-10(-4) M). Solution electron paramagnetic resonance (EPR) spectra reveal that these radicals exhibit a broad featureless singlet around g = 2...
November 1, 2016: Inorganic Chemistry
Wenshan Ren, Defa Gu
Azobenzenyl anion radical complex of magnesium [HC(C(Me)N-2,6-(i)Pr2C6H3)2]Mg(PhNNPh) (THF) (2) was obtained for the first time through the reaction of [HC(C(Me)N-2,6-(i)Pr2C6H3)2]MgBr (1) with potassium graphite in the presence of azobenzene. Complex 2 is a useful electron-transfer reagent as shown by the reactivity with diphenyl disulfide, diphenyl diselenide, oxygen, sulfur, and Me3SiN3 yielding the magnesium thiolate [HC(C(Me)N-2,6-(i)Pr2C6H3)2]Mg(SPh)(THF) (3), magnesium selenolate [HC(C(Me)N-2,6-(i)Pr2C6H3)2]Mg(SePh)(THF) (4), peroxido complex {[HC(C(Me)N-2,6-(i)Pr2C6H3)2]Mg(THF)}2(μ-η(2)-η(2)-O2) (5), persulfido complex {[HC(C(Me)N-2,6-(i)Pr2C6H3)2]Mg(THF)}2(μ-η(2)-η(2)-S2) (6), and azido complex [HC(C(Me)N-2,6-(i)Pr2C6H3)2]MgN3 (7), respectively...
November 1, 2016: Inorganic Chemistry
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