Search results for " diffraction"
showing 10 items of 896 documents
The internal rotational barrier of biphenyl studied with multiconfigurational second-order perturbation theory (CASPT2)
1995
A detailedab initio study of the molecular structure and rotational barriers of biphenyl has been performed. First, non-dynamical correlation effects involving the π system are taken into account at the CASSCF level. These wave functions are subsequently employed as reference functions in a multiconfigurational second-order perturbation treatment (CASPT2). The performance single-reference approaches is in addition analysed. The molecular geometries of biphenyl in twisted, coplanar, and perpendicular conformations have been optimized at the CASSCF level. A rotational angle of 44.3° is predicted for the minimum energy conformer in agreement with gas-phase electron diffraction data (44.4±1.2°)…
Structural and functional characterization of enamel pigmentation in shrews.
2013
Pigmented tooth enamel occurs in several vertebrate clades, ranging from mammals to fish. Although an iron compound is associated with this orange to red colored pigmentation, its chemical and structural organization within the enamel is unknown. To determine the nature of the iron compound, we investigated heavily pigmented teeth of the northern short-tailed shrew Blarina brevicauda using combined characterization techniques such as scanning and transmission electron microscopy and synchrotron X-ray diffraction. We found that the pigmentation of the enamel with an iron content of around 8wt% results from a close to amorphous magnetite phase deposited around the nm-sized enamel crystals. Fu…
Naphthalene-containing polyamines supported in nanosized boehmite particles
2007
Boehmite nanoparticles with covalently linked polyamine chains functionalized with naphthalene fluorophores have been prepared and characterized. The characterization of the materials by elemental microanalysis, X-ray powder diffraction, MAS 29Si NMR and electron microscopy unambiguously prove that the covalent anchorage had occurred. Steady-state fluorescence emission studies show that the luminescent properties of the modified nanoparticles are sensitive to changes in concentration of hydrogen ions, metal ions and anionic nucleotides such as ATP. The behaviour of the attached materials in aqueous solution is parallel to the behaviour of the single fluorophoric polyamines. Comparisons are …
Neutron diffraction studies of structural and magnetic properties of niobium doped cobaltites.
2009
Neutron powder diffraction studies of the structural and magnetic properties of the La(1-x)Sr(x)Nb(y)Co(1-y)O(3) solid solutions (x = 0.2, 0.5; y = 0, 0.075, 0.1) have been performed. Substitution of Co(2+) by Nb(5+) prevents the formation of Co(4+) and leads to stabilization of the Co(3+) ions in the high- or intermediate-spin state. This is accompanied by the significant change of the Co-O bond length as well as Co-O-Co bond angle in the CoO(6) octahedron. The obtained data are in agreement with the negative sign of the magnetic exchange interactions Co(3+)-O-Co(3+) in a relatively wide range of the Co-O-Co bond angles. Diamagnetic dilution by the niobium ions prevents long-range magnetic…
Electronic Properties of Mixed-Valence Manganates: The Role of Mn Substitutional Defects
2002
Single-phase perovskites in the solid solution series La0.7+yA0.3-yMn1-xMxO3 (with 0.00 ≤ x ≤ 0.10; A = Sr2+, M = Cu2+, Zn2+, Sc3+, Cr3+, Co3+, and Ga3+; A = Ba2+, M = Cu2+, Zn2+, and Sc3+) have been prepared via the acetic acid solutions freeze-drying method. This soft procedure makes possible strict stoichiometric control, and the synthetic variables allow one to maintain a constant proportion of Mn4+ (ca. 32%) in the 47 compounds prepared. In this way, the concentration of cationic vacancies at A and B sites is practically negligible in all cases. X-ray powder diffraction patterns corresponding to the 47 compounds have been completely indexed with rhombohedral perovskite cells. The cryst…
On the structure of 3-acetylamino-5-methyl- 1,2,4-oxadiazole and on the fully degenerate rearrangements (FDR) of its anion: a stimulating comparison …
2009
An accurate crystal structure determination has provided evidence for a planar conformation for 3-acetylamino-5-methyl-1,2,4-oxadiazole (5), in agreement with quantum-mechanical calculations in the gas phase. In the crystal, a series of strong intermolecular N7H7...O9 hydrogen bonds link the amido groups of different molecules, causing the formation of infinite parallel ordered chains. The effect of the DMSO solvent on the energy and charge distribution of compound 5 and on its relevant 5S anion, involved in a fully degenerate rearrangement (FDR), has been deepened by quantum-mechanical DFT calculations. The calculated energy barrier for the FDR increases in going from in vacuo to DMSO, in …
Synthesis, Characterization, Thermal and Antimicrobial studies of N-substituted Sulfanilamide derivatives
2014
Abstract Four sulfanilamide derivatives N -[4-(phenylsulfamoyl)phenyl]acetamide (1), 4-amino- N -phenylbenzenesulfonamide (2), N -[4-(phenylsulfamoyl)phenyl]benzamide (3) and N -{4-[(3-chlorophenyl)sulfamoyl]phenylbenzamide (4) were synthesized and characterized by Infra-Red (IR), Nuclear Magnetic Resonance (NMR) and UV–visible (UV–Vis) spectra. Also Liquid Chromatographic (LCMS) and High Resolution Mass Spectrometric (HRMS) methods were used. Crystal structures of 1–4 were determined by single crystal X-ray diffraction (XRD) and their conformational and hydrogen bond (HB) network properties were examined with survey of the literature data. Compounds 1 and 2 crystallize in the same orthorho…
Unusual internal structure of cm-sized coldwater calcite: Weichselian spars in former pools of the Zinnbergschacht Cave (Franconian Alb/SE Germany)
2018
The investigation of the internal structure of calcite crystals is a new focus in speleothem science, especially in the range of crystallization temperatures close to 0°C. Recently found calcite spars from Zinnbergschacht Cave of the Franconian Alb (SE Germany) are ideal for multi-method investigation. The elongated calcites (up to 6 cm in length) with three to six lateral faces and basal triangular faces at the ends are observed in collapse-zones in the cave. 230Th/U-ages of 38.9 ka suggest formation during the periglacial Weichselian, between the Scandinavian and Alpine Glaciations. The δ18O and δ13C values of the calcite spars vary from -11.18 to -16.11‰ V-PDB and from -4.78 to -6.13‰ V-…
Quantitative Raman spectroscopy as a tool to study the kinetics and formation mechanism of carbonates
2013
We have carried out a systematic study of abiotic precipitation at different temperatures of several Mg and Ca carbonates (calcite, nesquehonite, hydrocalcite) present in carbonaceous chondrites. This study highlights the capability of Raman spectroscopy as a primary tool for performing full mineralogical analysis. The precipitation reaction and the structure of the resulting carbonates were monitored and identified with Raman spectroscopy. Raman spectroscopy enabled us to confirm that the precipitation reaction is very fast (minutes) when Ca(II) is present in the solution, whereas for Mg(II) such reactions developed at rather slow rates (weeks). We also observed that both the composition a…
Rebalancing β-Amyloid-Induced Decrease of ATP Level by Amorphous Nano/Micro Polyphosphate: Suppression of the Neurotoxic Effect of Amyloid β-Protein …
2017
Morbus Alzheimer neuropathology is characterized by an impaired energy homeostasis of brain tissue. We present an approach towards a potential therapy of Alzheimer disease based on the high-energy polymer inorganic polyphosphate (polyP), which physiologically occurs both in the extracellular and in the intracellular space. Rat pheochromocytoma (PC) 12 cells, as well as rat primary cortical neurons were exposed to the Alzheimer peptide Aβ25-35. They were incubated in vitro with polyphosphate (polyP); ortho-phosphate was used as a control. The polymer remained as Na+ salt; or complexed in a stoichiometric ratio to Ca2+ (Na-polyP[Ca2+]); or was processed as amorphous Ca-polyP microparticles (C…