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Crystal structures of four different di-aryl-1,3,4-oxadiazole compounds (aryl = 2-pyridyl-, 3-pyridyl-, 2-aminophenyl-, 3-aminophenyl-) are determined. Crystallization of di(2-pyridyl)-1,3,4-oxadiazole yielded monoclinic and triclinic polymorphs. The structures are characterized by the occurrence of pi-pi interactions. Additionally, in case of the aminophenyl compounds intra- as well as intermolecular hydrogen bonds are found that influence the packing motif as well. Since these molecules are often used as ligands in metal-organic complexes similarities and differences of the molecular conformation between the molecules in the pure crystals and that of the ligands in the complexes are discussed. (c) 2006 Elsevier B.V. All rights reserved.
Improvement of catalytic properties of SAPO-31 molecular sieves by using an activated form of SiO2
(1994)
PaRDeS, the journal of the German Association for Jewish Studies, aims at exploring the fruitful and multifarious cultures of Judaism as well as their relations to their environment within diverse areas of research. In addition, the journal promotes Jewish Studies within academic discourse and reflects on its historic and social responsibilities.
The crystalline structures of two modifications of a compound containing the oxadiazole ring, 2,5-di-(4- aminophenyl)-1,3,4-oxadiazole (DAPO) were determined. One of these modifications contains water molecules in the crystal structure, which is observed for the first time for an oxadiazole crystal. Both crystals show an orthorhombic structure. The water free modification, DAPO L belongs to the space group Pbca (61) and has the lattice parameters: a = 13.461(5), b = 7.937(3) and c = 22.816(8) angstrom (CCDC 246608). The water containing pseudo-polymorph, DAPO 11, has the space group Cmcm (63) and the lattice parameters: a = 16.330(5), b = 12.307(2) and c = 6.9978(14) angstrom (CCDC 246609). To gain information on the inter molecular interactions within the crystals, X-ray experiments under compression at ambient temperature and under heating at vacuum conditions were performed. Neither DAPO I nor DAPO II undergo phase transitions in the ressure range up to 5 GPa, as could be concluded from X-ray and Raman experiments. X-ray and calorimetric studies indicate that DAPO II dehydrates into DAPO I under increasing temperature. Structural considerations suggest a two-stage process. The compression behavior of both substances is well described by the Murnaghan equation of state (MEOS) and the values of the bulk modulus and its pressure derivative are determined for these crystals. Additionally, in the case of DAPO I, also the thermal expansion coefficient an was measured. (c) 2005 Elsevier Ltd. All rights reserved
Fragestellung: Ziel war die Untersuchung des Verlaufs von Kindern mit Rechenstörungen bzw. Rechenschwächen. Neben der Persistenz wurden Auswirkungen von Rechenproblemen auf künftige Rechenleistungen sowie den Schulerfolg geprüft. Methodik: Für 2909 Schüler der 2. bis 5. Klasse liegen die Resultate standardisierter Rechen- und Intelligenztests vor. Ein Teil dieser Kinder ist nach 37 und 68 Mona-ten erneut untersucht worden. Ergebnisse: Die Prävalenz von Rechenstörungen betrug 1.4 %, Rechenschwächen traten bei 11.2 % auf. Rechen-probleme zeigten eine mittlere bis hohe Persistenz. Schüler mit Rechenschwäche blieben im Rechnen gut eine Standardabweichung hinter durchschnittlich und ca. eine halbe Standardabweichung hinter unterdurchschnittlich intelligenten Kontrollkindern zurück. Der allgemeine Schulerfolg rechenschwacher Probanden (definiert über Mathematiknote, Deutschnote und Schultyp) ähnelte dem der unterdurchschnittlich intelligenten Kontrollgruppe und blieb hinter dem Schulerfolg durchschnittlich intelligenter Kontrollkinder zurück. Eingangs ältere Probanden mit Rechenproblemen (4. bis 5. Klasse) wiesen eine schlechtere Prognose auf als Kinder, die zu Beginn die 2. oder 3. Klasse besuchten. Schluss-folgerungen: Rechenprobleme stellen ein ernsthaftes Entwicklungsrisiko dar. Längsschnittuntersuchungen, die Kinder mit streng definierter Rechenstörung bis ins Erwachsenenalter begleiten und Prädiktoren für unterschiedlich erfolgreiche Verläufe ermitteln, sind dringend notwendig.
[1] Observations of hydrological response often exhibit considerable scatter that is difficult to interpret. In this paper, we examine runoff production of 53 sprinkling experiments on the water-repellent soils in the southern Alps of Switzerland; simulated plot scale tracer transport in the macroporous soils at the Weiherbach site, Germany; and runoff generation data from the 2.3-km(2) Tannhausen catchment, Germany, that has cracking soils. The response at the three sites is highly dependent on the initial soil moisture state as a result of the threshold dynamics of the systems. A simple statistical model of threshold behavior is proposed to help interpret the scatter in the observations. Specifically, the model portrays how the inherent macrostate uncertainty of initial soil moisture translates into the scatter of the observed system response. The statistical model is then used to explore the asymptotic pattern of predictability when increasing the number of observations, which is normally not possible in a field study. Although the physical and chemical mechanisms of the processes at the three sites are different, the predictability patterns are remarkably similar. Predictability is smallest when the system state is close to the threshold and increases as the system state moves away from it. There is inherent uncertainty in the response data that is not measurement error but is related to the observability of the initial conditions.
Crystalline 2,5-di(4-nitrophenyl)-1,3,4-oxadiazole (DNO) has been investigated at pressures up to 5 GPa using Raman and optical spectroscopy as well as energy dispersive X-ray techniques. At ambient pressure DNO shows an orthorhombic unit cell (a = 0.5448 nm, b = 1.2758 nm, c = 1.9720 nm, density 1.513 g cm-3) with an appropriate space group Pbcn. From Raman spectroscopic investigations three phase transitions have been detected at 0.88, 1.28, and 2.2 GPa, respectively. These transitions have also been confirmed by absorption spectroscopy and X-ray measurements. Molecular modeling simulations have considerably contributed to the interpretation of the X-ray diffractograms. In general, the nearly flat structure of the oxadiazole molecule is preserved during the transitions. All subsequent structures are characterized by a stack-like arrangement of the DNO molecules. Only the mutual position of these molecular stacks changes due to the transformations so that this process may be described as a topotactical reaction. Phases II and III show a monoclinic symmetry with space group P21/c with cell parameters a = 1.990 nm, b = 0.500 nm, c = 1.240 nm, ß = 91.7°, density 1.681 g cm-3 (phase II, determined at 1. 1 GPa) and a = 1.890 nm, b = 0.510 nm, C = 1.242 nm, ß = 89.0°, density 1.733 g cm-3 (phase 111, determined at 2.0 GPa), respectively. The high-pressure phase IV stable at least up to 5 GPa shows again an orthorhombic structure with space group Pccn with corresponding cell parameters at 2.9 GPa: a = 0.465 nm, b = 1.920 nm, c = 1.230 nm and density 1.857 g cm-3 . For the first phase a blue pressure shift of the onset of absorption by about 0.032 eV GPa has been observed that may be explained by pressure influences on the electronic conjugation of the molecule. In the intermediate and high-pressure phases II-IV the onset of absorption shifts to increased wavelengths due to larger intermolecular interactions and enhanced excitation delocalization with decreasing intermolecular spacing.