Search results for "Oct"
showing 10 items of 3052 documents
The structure of charoite, (K,Sr,Ba,Mn)(15-16)(Ca,Na)(32)[(Si-70(O,OH)(180))](OH,F)(4.0)center dot nH(2)O, solved by conventional and automated elect…
2010
AbstractCharoite, ideally (K,Sr,Ba,Mn)15–16(Ca,Na)32[(Si70(O,OH)180)](OH,F)4.0·nH2O, a rare mineral from the Murun massif in Yakutiya, Russia, was studied using high-resolution transmission electron microscopy, selected-area electron diffraction, X-ray spectroscopy, precession electron diffraction and the newly developed technique of automated electron-diffraction tomography. The structure of charoite (a= 31.96(6) Å,b= 19.64(4) Å,c= 7.09(1) Å, β = 90.0(1)°,V= 4450(24) Å3, space groupP21/m) was solvedab initioby direct methods from 2878 unique observed reflections and refined toR1/wR2= 0.17/0.21. The structure can be visualized as being composed of three different dreier silicate chains: a d…
Development and validation of a pressurized liquid extraction liquid chromatography–tandem mass spectrometry method for perfluorinated compounds dete…
2009
Abstract This paper describes the development and validation of an analytical methodology to determine eight perfluorinated compounds (PFCs) in edible fish using pressurized liquid extraction (PLE) with water and solid-phase extraction (SPE) with an ion-exchanger as extraction and pre-concentration procedures, followed by liquid chromatography–quadrupole-linear ion trap mass spectrometry (LC–QqLIT–MS). The rapidity and effectiveness of the proposed extraction procedure were compared with those most commonly used to isolate PFCs from fish (ion-pairing and alkaline digestion). The average recoveries of the different fish samples, spiked with the eight PFCs at three levels (the LOQ, 10 and 100…
Anomalous High-Pressure Jahn-Teller Behavior inCuWO4
2012
High-pressure optical-absorption measurements performed in CuWO4 up to 20 GPa provide experimental evidence of the persistence of the Jahn-Teller (JT) distortion in the whole pressure range both in the low-pressure triclinic and in the highpressure monoclinic phase. The electron-lattice coupling associated with the eg(Exe) and t2g(Txe) orbitals of Cu2+ in CuWO4 are obtained from correlations between the JT distortion of the CuO6 octahedron and the associated structure of Cu2+ d-electronic levels. This distortion and its associated JT energy (EJT) decrease upon compression in both phases. However, both the distortion and associated EJT increase sharply at the phase transition pressure (PT = …
Charged oxygen interstitials in corundum: first principles simulations
2016
Combining supercell models and hybrid B3PW exchange-correlation functionals, ab initio simulations on quasi-stable configurations of interstitial ions in α-Al2O3 (corundum) crystals and possible migration trajectories have been modelled. We have studied crystalline distortion around migrating including interatomic distances and the effective atomic charges, as well as redistributions of the electronic density. Unlike neutral interstitial atom Oi studied by us previously, migrating ion does not form dumbbells with the nearest regular oxygen ions, due to the strong Coulomb interaction with the nearest cations as well as stronger repulsion between and adjacent regular ions. We have also estima…
Synthesis, characterisation, crystal structures, and magnetic properties of one-dimensional oxalato-bridged metal(II) complexes with 3-hydroxypyridin…
2001
One-dimensional oxalato-bridged metal(II) compounds of formula [M(-ox)(L)2]n [L = 3-hydroxypyridine (pyOH) or isoquinoline (isq)] have been synthesised and characterised by FT-IR spectroscopy, TG-DTA techniques, variable-temperature magnetic measurements and X-ray diffraction methods. The complexes [M(-ox)(pyOH)2]n [M= Co (1), Ni (2)] are isomorphous and crystallise in the orthorhombic space group Pnab. The compounds [M(-ox)(isq)2]n [M= Co (3), Ni (4), Cu (5)] are also isomorphous and belong to the monoclinic space group C2/c. Crystal structures consist of zig-zag chains in which cis-[M(L)2] 2 + units are sequentially bridged by bis-bidentate oxalato ligands with intrachain M···M distances …
Preparation and structural studies on dibutyltin(IV) complexes with pyridine mono- and dicarboxylic acids
2004
Abstract A number of organotin(IV) complexes with pyridine mono- and dicarboxylic acids (containing ligating –COOH group(s) and aromatic {N} atoms) were prepared in the solid state. The bonding sites of the ligands were determined by means of FT-IR spectroscopic measurements. It was found that in most cases the –COO− groups form bridges between two central {Sn} atoms, thereby leading to polymeric (oligomeric) complexes. On this basis, the experimental 119Sn Mossbauer spectroscopic data were treated with partial quadrupole splitting approximations. The calculations predicted the existence of complexes with octahedral (oh) and trigonal-bipyramidal (tbp) structures, but the formation of comple…
Synthesis, crystal structure and magnetic properties of [Cr2Cu2(bpy)4(ox)5]·2H2O. An oxalato-bridged heterometallic tetramer
2003
A new heterometallic tetramer of formula [Cr2Cu 2(bpy)4(ox)5]·2H2O (1) (bpy=2,2′-bipyridine; ox=oxalate dianion) has been prepared and characterised by single-crystal X-ray diffraction, magnetic susceptibility measurements and ESR spectroscopy. The tetranuclear unit in 1 can be viewed as the combination of two terminal [Cr(bpy)2(ox)]- units with a central oxalato-bridged copper(II) dimer. The chromium ions are in a distorted octahedral environment with metal-ligand distances ranging from 1.944(4) to 2.064(5) A. The copper(II) centres lie in an axially distorted octahedron. The axial positions are occupied by one oxygen atom belonging to the central bridging oxalate anion [O(9)-Cu(1): 2.245(…
Excited state dipole moments and polarizabilities of centrosymmetric and dimeric molecules. I. Model study of a bichromophoric molecule
1988
Abstract Refractometric, dielectric and electro-optical absorption measurements are reported for 1-dimethylamino-2,6-dicyano-4-methyl-benzene (I) and 1,4-bis(4′-dimethylamino-3′,5′-dicyanophenyl)bicyclo[2.2.2]octane (II). The evaluation leads to dipole moments and polarizabilities of the ground state as well as the first dipole allowed singlet state. The experimental res excellently substantiate the method of electro-optical absorption measurements in solution. It is shown that the excited dimer wavefunctions of the bichromophoric molecule II localize by solvent induced local site perturbations.
Structural Characterization and Magnetic Properties of the First 2,2‘-Bipyrimidine-Containing Iron(III) Complexes
1998
Two new iron(III) complexes of the formulas [Fe(bpm)Cl3(H2O)]·H2O (1) and [Fe2(bpm)Cl6(H2O)2]·2H2O (2) (bpm = 2,2‘-bipyrimidine) have been synthesized and their crystal structures determined by single-crystal X-ray diffraction. 1 and 2 crystallize in the monoclinic system, space group P21/n, with a = 8.593(2) A, b = 17.669(4) A, c = 8.928(2) A, β = 102.36(2)°, and Z = 4 for 1 and a = 6.422(3) A, b = 11.999(4) A, c = 12.297(6) A, β = 93.82(4)°, and Z = 2 for 2. The structure of complex 1 is made up of neutral [Fe(bpm)Cl3(H2O)] mononuclear units and water molecules of crystallization. The monuclear units are linked through hydrogen bonds involving the coordinated water molecule and one of the…
Primary- and secondary-octahedral distortion factors in bis(1,4-H2-1,2,4-triazolium) pentabromidoantimonate(III) –1,4-H2-1,2,4-triazolium bromide
2015
Abstract The analysis of octahedral distortion in the structure of inorganic–organic (C2H4N3)2[SbBr5]·(C2H4N3)Br (BTPTB) bromidoantimonate(III) determined at 295 and 85 K, supported by the Hirshfeld surface analysis and the data retrieved from the Cambridge Structural Database, is presented. The anionic substructure of BTPTB is built from distorted [SbBr6]3− octahedra that are connected by the cis corners forming polymeric one-dimensional [{SbBr5}n]2n− zig-zag chains running parallel to the a axis and isolated Br− ions. The organic substructure consists of the fully ordered 1,4-H2-1,2,4-triazolium cations. The oppositely charged substructures are linked by the system of N(C)–H⋯Br hydrogen b…