Search results for "Crystallographic data"

showing 6 items of 6 documents

Cu Polyimidazole Thioether Complexes : Comparison of RDF's Reconstructed from XAFS and XRD Data

1997

Radial distribution functions (RDF) reconstructed from XAFS data (Cu K-edge at low and room temperatures) are compared with RDF's constructed from XRD crystallographic data of Cu polyimidazole thioether complexes. New EDA software package possibilities are used to reconstruct RDFs: (i) model independent RDF reconstruction, and (ii) multi shell - cumulant fitting. RDF's obtained from XRD data are broadened with Debye Waller factors calculated from XAFS. This way the structural disorder (set of distances) and thermal (vibrational) disorder are quantitatively taken into account in each RDF reconstruction approach. Within experimental error the three sets of RDF'S agree well with each other for…

RDF SchemaGeneral Physics and AstronomyCrystallographic datacomputer.file_formatX-ray absorption fine structureBond lengthCrystallographysymbols.namesakechemistry.chemical_compoundchemistryThioethersymbolsImidazoleRDFcomputerDebyeLe Journal de Physique IV
researchProduct

Adsorption Properties of Nax and Bax Zeolites: Correlation between Structural and Thermodynamic Results on Para- and Meta-xylene Adsorption

1996

A comparison is made between NaX and BaX adsorption properties starting from crystallographic data and thermodynamic measurements. Adsorption isotherms and differential adsorption heats of pure para- and meta-xylenes in NaX and BaX zeolites are interpreted in the light of crystallographic results.

AdsorptionChemistryMeta-xyleneCrystallographic dataPhysical chemistry
researchProduct

Coordination polymers undergoing spin crossover and reversible ligand exchange in the solid

2006

Here we report the synthesis and characterisation of a polymer made up of a system of parallel 2-D grids of Fe(II) ions linked by [Au(CN)2]– bridges and its transformation into a new system of three interpenetrated 3-D coordination open frameworks with the NbO topology. Reversibility of this crystal-to-crystal transformation is evidenced by X-ray crystallographic data and from their spin crossover properties. Real Cabezos, Jose Antonio, Jose.A.Real@uv.es

PolymersUNESCO::QUÍMICACrystallographic data:QUÍMICA [UNESCO]CatalysisIonSynthesisSpin crossoverMaterials ChemistryTopology (chemistry)chemistry.chemical_classificationLigandUNESCO::QUÍMICA::Química analíticaMetals and AlloysGeneral ChemistryPolymerX-Ray crystallographicSurfaces Coatings and FilmsElectronic Optical and Magnetic MaterialsCoordination ; Polymers ; Synthesis ; NbO topology ; X-Ray crystallographicCrystallographychemistryCoordination:QUÍMICA::Química analítica [UNESCO]Ceramics and CompositesNbO topologyNatural bond orbital
researchProduct

Structural Characterization of Organics Using Manual and Automated Electron Diffraction

2010

In the last decade the importance of transmission electron microscopic studies has become increasingly important with respect to the characterization of organic materials, ranging from small organic molecules to polymers and biological macromolecules. This review will focus on the use of transmission electron microscope to perform electron crystallography experiments, detailing the approaches in acquiring electron crystallographic data. The traditional selected area approach and the recently developed method of automated diffraction tomography (ADT) will be discussed with special attention paid to the handling of electron beam sensitive organic materials.

Materials sciencePolymers and PlasticsRenewable Energy Sustainability and the EnvironmentElectron crystallographyBiomedical EngineeringCrystallographic dataNanotechnologyGeneral ChemistryElectronautomated data acquisition; electron diffraction; simulation methods; structure determinationsimulation methodsautomated data acquisitionstructure determinationElectronic Optical and Magnetic MaterialsCharacterization (materials science)Diffraction tomographyElectron diffractionTransmission electron microscopyMaterials ChemistryEnergy filtered transmission electron microscopyelectron diffractionElectrical and Electronic Engineering
researchProduct

Synthesis and X-ray crystal structure of manganese(II) pyridine-2-thiolate

1997

2:1 complexes of pyridine-2(1H)-thione (LH) with manganese(II) were prepared: (LH)2MnCl2, (LH)2MnBr2 and [L2Mn]n. The polymeric chain structure of [L2Mn]n contains a distorted octahedrally coordinated manganese (MnN2S4) with chelating ligands, the N-atoms are in cis positions and the S-atoms of the pyridine-2-thiolates bridging; crystallographic data for [C10H8MnN2S2]n: space group C2/c (monoclinic), and R1 = 0.0571 for 1326 reflexes with Fo4σ(Fo).

Chelating ligandsX-raychemistry.chemical_elementCrystallographic dataCrystal structureManganeseInorganic ChemistryChain structureCrystallographychemistryPyridine-2-thiolateMaterials ChemistryPhysical and Theoretical ChemistryMonoclinic crystal systemInorganica Chimica Acta
researchProduct

Hydrogen activation with perfluorinated organoboranes: 1,2,3-tris(pentafluorophenyl)-4,5,6,7-tetrafluoro-1-boraindene

2013

The perfluorinated boraindene was synthesized and fully characterized. Both computational and crystallographic data show that is antiaromatic. Compound was shown to react reversibly with H2 and to catalyse the hydrogenation of cyclohexene. The mechanism of catalysis was probed experimentally and computationally.

TrisHydrogenChemistryMetals and AlloysCyclohexeneCrystallographic datachemistry.chemical_elementGeneral ChemistryPhotochemistryCatalysisSurfaces Coatings and FilmsElectronic Optical and Magnetic MaterialsCatalysischemistry.chemical_compoundPolymer chemistryMaterials ChemistryCeramics and Compositesta116AntiaromaticityChem. Commun.
researchProduct