TY - JOUR A1 - Orgzall, Ingo A1 - Lorenz, Bernd A1 - Mikat, Jürgen E. R. A1 - Dietel, Reinhard A1 - Knochenhauer, Gerald A1 - Schulz, Burkhard T1 - Raman and IR spectroscopic investigation of aromatic 1,3,4-oxadiazole polymers and oligomers N2 - The molecular structure of poly(p-phenylene-1,3,4-oxadiazole) (POD) is investigated using i.r. and Raman spectroscopy. Both methods reveal characteristic differences for the a- and b-POD forms that are most obvious in the spectral region between 1500 and 1650 cm-1. The spectra for dimer and tetramer compounds already show the same features as found for longer chains. Based on molecular modelling calculations these differences are assigned to cis and trans conformations of the main chain segments. High pressure measurements show a linear shift of the Raman lines and support the result of the thermodynamic stability of the trans conformation. Y1 - 1997 ER - TY - JOUR A1 - Schulz, Burkhard A1 - Stiller, Burkhard A1 - Zetzsche, Thomas A1 - Knochenhauer, Gerald A1 - Brehmer, Ludwig T1 - Characterization of crystals based on 1,3,4-oxadiazoles by atomic force microscopy N2 - The surface structures of crystals based on aromatic oxadiazoles were investigated by AFM. The crystal structure for 2,5-di(p-tolyl)-1,3,4-oxadiazole (DTO) differs from that of 2,5-di (4-methoxycarbonyl-phenyl)-1,3,4- oxadiazole (DMPO). In DMPO all molecules show parallel orientation to the surface in such a way that the surface is formed as well as by the nitrogen atoms of the heterocyclic rings and the methyl groups of the ester substituents. By contrast, the oxadiazole molecules in DTO crystals are oriented perpendicular to the crystal surface. The experimental data are interpreted by molecular modelling. It is shown that there is a difference between molecular structure of the surface, as detected by AFM, and the bulk structure determined by X-ray diffraction. Y1 - 1997 ER - TY - JOUR A1 - Orgzall, Ingo A1 - Lorenz, Bernd A1 - Mikat, Jürgen E. R. A1 - Reck, Günter A1 - Knochenhauer, Gerald A1 - Schulz, Burkhard T1 - Phase transition in 1,3,4-oxadiazole crystals under high pressure Y1 - 1998 ER - TY - JOUR A1 - Reiche, Jürgen A1 - Freydank, Anke-Christine A1 - Helms, Andreas A1 - Geue, Thomas A1 - Schulz, Burkhard A1 - Brehmer, Ludwig A1 - Stiller, Burkhard A1 - Knochenhauer, Gerald T1 - Vacuum deposition films of oxadiazole compounds : formation and structure investigation N2 - The search for alternative routes of organic thin film formation is stimulated by the outstanding properties of these films in such fields as nonlinear optics, photonic data processing and molecular electronics. The formation of highly ordered multilayer structures by thermal vacuum deposition (VD) of organic compounds is an essential step toward the application of supramolecular organic architectures in technical systems. The VD of an amphiphilic substituted 2,5- diphenylene-1,3,4-oxadiazole 1 onto silicon substrates at defined temperature was used for the formation of ultrathin films. The structural data obtained for the VD-films of oxadiazole 1 by means of X-ray reflectivity, X-ray grazing incidence diffraction and atomic force microscopy (AFM) investigations indicate the formation of well ordered oxadiazole multilayers. The structure of the VD-multilayers is compared with that of Langmuir-Blodgett (LB) films and thermally treated LB-multilayers prepared from the same compound. Y1 - 1999 ER - TY - JOUR A1 - Orgzall, Ingo A1 - Lorenz, Bernd A1 - Mikat, Jürgen E. R. A1 - Reck, Günter A1 - Knochenhauer, Gerald A1 - Schulz, Burkhard T1 - Phase transition in 1,3,4-oxadiazole crystals under high pressure N2 - 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. Y1 - 1999 ER -