TY - JOUR A1 - Mironov, Y.V. A1 - Brylev, K.A. A1 - Shestopalov, M.A. A1 - Yarovoi, S. S. A1 - Fedorov, V.E. A1 - Spies, H. A1 - Pietzsch, H.-J. A1 - Stephan, H. A1 - Geipel, G. A1 - Bernhard, G. A1 - Kraus, Werner T1 - Octahedral rhenium cluster complexes with organic ligands: Synthesis, structure and properties of [Re6Q8(3,5-Me2PzH)6]Br2 . 2(3,5-Me2PzH) (Q = S, Se) N2 - Two new octahedral cluster complexes – [Re6S8(3,5-Me2PzH)6]Br2 · 2(3,5-Me2PzH) (1) and [Re6Se8(3,5-Me2PzH)6]Br2 · 2(3,5-Me2PzH) (2), where 3,5-Me2PzH is 3,5-dimethylpyrazole, have been synthesized using reaction of rhenium chalcobromide complexes Cs4[Re6S8Br6] · 2H2O and Cs3[Re6Se8Br6] · H2O, respectively, with molten 3,5-dimethylpyrazole. Both compounds synthesized were characterized by X-ray single-crystal diffraction and chemical analysis, IR and luminescent spectra. KW - Synthesis KW - Crystal structure KW - Rhenium complexes KW - Octahedral clusters KW - Organic ligands PY - 2006 DO - https://doi.org/10.1016/j.ica.2005.08.012 SN - 0020-1693 SN - 1873-3255 VL - 359 IS - 4 SP - 1129 EP - 1134 PB - Elsevier Sequoia CY - Lausanne AN - OPUS4-14489 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Drews, A. A1 - Pietzsch, H.-J. A1 - Syhre, R. A1 - Seifert, S. A1 - Varnäs, K. A1 - Hall, H. A1 - Halldin, C. A1 - Kraus, Werner A1 - Karlsson, P. T1 - Synthesis and biological evaluation of technetium(III) mixed-ligand complexes with high affinity for the cerebral 5-HT1A receptor and the alpha-1-adrenergic receptor N2 - Tc(III) and Re(III) complexes [M(NS3)(CNR)] (M = Re, 99mTc, NS3 = 2,2?,2?-nitrilotris(ethanethiol), CNR = functionalized isocyanide bearing a derivative of WAY 100635) have been synthesized and characterized. Re was used as Tc surrogate for chemical characterization and in vitro receptor-binding studies. For two representatives subnanomolar affinities for the 5-HT1A as well as for the alpha1-adrenergic receptor were reached. Biodistribution studies in rats of the 99mTc complexes showed brain uptakes between 0.3 and 0.5% ID/organ (5 min p.i.). In vitro autoradiography of one 99mTc representative in sections of post mortem human brain indicate its accumulation in 5-HT1A receptor-rich brain regions. However, addition of the specific 5-HT1A receptor agonist 8-OH-DPAT as well as the alpha1-adrenoceptor antagonist prazosin could not substantially block this tracer accumulation. A preliminary SPET study in a monkey showed negligible brain uptake. KW - 5-HT1A receptor KW - Alpha 1-adrenergic receptor KW - Technetium-99m KW - Rhenium KW - Autoradiography KW - SPET PY - 2002 DO - https://doi.org/10.1016/S0969-8051(02)00296-2 SN - 0883-2897 VL - 29 IS - 4 SP - 389 EP - 398 PB - Elsevier Science Inc. CY - New York, NY AN - OPUS4-1553 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Heimbold, I. A1 - Drews, A. A1 - Kretzschmar, M. A1 - Varnäs, K. A1 - Hall, H. A1 - Halldin, C. A1 - Syhre, R. A1 - Kraus, Werner A1 - Pietzsch, H.-J. T1 - Synthesis, Biological and Autoradiographic Evaluation of a Novel Tc-99m Radioligand derived from WAY 100635 with High Affinity for the 5-HT1A Receptor and the alpha1-Adrenergic Receptor N2 - This paper reports the synthesis, biological evaluation, in vitro and ex vivo autoradiography of the first Tc-99m ligand with subnanomolar affinity for the 5-HT1A receptor and a remarkably high affinity for the alpha1-adrenergic receptor. The neutral “3+1” mixed-ligand complex combines 4-(6-mercaptohexyl)-1-(2-methoxyphenyl)piperazine as monodentate and 3-(N-methyl)azapentane-1,5-dithiol as tridentate unit with oxotechnetium(V). The analogous rhenium complex was synthesized for complete structural characterization and used in receptor binding assays. In competition experiments both complexes display subnanomolar affinity for the 5-HT1A receptor (IC500.24 nM for Re, 0.13 nM for Tc) but also very high affinities for the alpha1-adrenergic receptor (IC50 0.05 nM for Re, 0.03 nM for Tc). Biodistribution studies show a brain uptake in rat of 0.22% ID five minutes post injection. In vitro autoradiographic studies in rat brain and postmortem human brain indicate accumulation of the Tc-99m complex in brain areas which are rich in 5-HT1A receptors or in alpha1-adrenergic receptors. This in vitro enrichment can be blocked respectively by the 5-HT1A receptor agonist 8-OH-DPAT or by prazosin hydrochloride, an alpha1-adrenergic receptor antagonist. Ex vivo autoradiographic studies in rats show a slight accumulation of the Tc-99m complex in 5-HT1A receptor-rich areas of the brain, which could not be blocked, as well as in regions rich in alpha1-adrenergic receptors, which could be blocked by prazosin hydrochloride. KW - Serotonin-5-HT1A receptor KW - Tc-99m receptor ligand KW - WAY100635 analogue KW - Ligand synthesis KW - In vitro and ex vivo autoradiography KW - Receptor binding assay PY - 2002 DO - https://doi.org/10.1016/S0969-8051(01)00313-4 SN - 0883-2897 VL - 29 SP - 375 EP - 387 PB - Elsevier Science Inc. CY - New York, NY AN - OPUS4-1554 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Cuéllar, Pablo A1 - Mira, P. A1 - Pastor, M. A1 - Merodo, J.A.F. A1 - Baeßler, Matthias A1 - Rücker, Werner T1 - A numerical model for the transient analysis of offshore foundations under cyclic loading N2 - A comprehensive numerical model for the analysis of offshore foundations under a general transient loading is presented here. The theoretical basis of the model lies on the Swansea formulation of Biot's equations of dynamic poroelasticity combined with a constitutive model that reproduces key aspects of cyclic soil behaviour in the frame of the theory of generalised plasticity. On the practical side, the adoption of appropriate finite element formulations may prevent the appearance of spurious numerical instabilities of the pore pressure field. In this respect, the use of a coupled enhanced-strain element is here proposed. On the other hand, the practicality of the presented model depends ultimately on its computational efficiency. Some practical recommendations concerning the solution strategies, the matrix storage/handling procedures and the parallel multi-processor computation are here provided. Finally, the performance of the model with a benchmark study case and its practical application to analyse the soil–structure interaction of an offshore monopile under a realistic transient storm loading are discussed. KW - Offshore foundations KW - Cyclic loading KW - Numerical model KW - Pore pressure accumulation KW - Liquefaction analysis PY - 2014 DO - https://doi.org/10.1016/j.compgeo.2014.02.005 SN - 0266-352x VL - 59 SP - 75 EP - 86 PB - Elsevier Ltd. CY - Barking AN - OPUS4-30490 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - GEN A1 - Cuéllar, Pablo A1 - Pastor, M. A1 - Mira, P. A1 - Fernández-Merodo, J.A. A1 - Baeßler, Matthias A1 - Rücker, Werner ED - Benz, T. ED - Nordal, S. T1 - Numerical investigations for the pile foundation of an offshore wind turbine under transient lateral load N2 - Numerical analysis can be useful for the investigation of important aspects of offshore foundation prototypes that otherwise could hardly be studied experimentally, like the evolution of pore-water pressure around the monopile foundation of an offshore wind turbine under extreme loading. A combination of mixed pressuredisplacement formulations along with a constitutive model for sands based on the Generalized Plasticity Theory can replicate accurately the soil behaviour in saturated conditions. However, additional issues must be taken into account in order to perform numerical simulations of offshore piles. Some implications of the Babuska-Brezzi restriction, as well as considerations about the pile-soil interface and suitable solution strategies are discussed here. Due to the high cost of the transient analysis, the parallel computation offers a promising perspective, but can be complex and needs to be implemented carefully in order to avoid a performance deterioration. A brief overview on current trends and functional software is given here. T2 - 7th European conference on numerical methods in geotechnical engineering (NUMGE 2010) CY - Trondheim, Norway DA - 2010-06-02 KW - Offshore pile foundation KW - Cyclic lateral load KW - Pore pressure accumulation PY - 2010 SN - 978-0-415-59239-0 SP - 913 EP - 919 PB - Taylor & Francis AN - OPUS4-21572 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - López, J.P. A1 - Kraus, Werner A1 - Reck, Günter A1 - Thünemann, Andreas A1 - Kurth, D.G. T1 - Alternating perpendicular 1-D channels in the supramolecular structure of the copper(II) complex [Cu(pyterpy)2](PF6)2 . CH3OH . 0.5 CH2Cl2 (pyterpy = 4'-(4'''-pyridyl)-2,2':6',2''-terpyridine) KW - 4´-(4´´´-pyridyl)-2,2´:6´2´´-terpyridine KW - Copper complexes KW - Crystal structure KW - Supramolecular chemistry KW - Pi-pi stacking PY - 2005 SN - 1387-7003 VL - 8 SP - 281 EP - 284 PB - Elsevier CY - Amsterdam AN - OPUS4-6301 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Mantouvalou, I. A1 - Bauer, L.J. A1 - Truong, V.-B. A1 - Wagener, Y. A1 - Förste, F. A1 - Maruchenko, O. A1 - Werner, S. A1 - Lizzi, F. A1 - Wieder, Frank A1 - Wolff, T. A1 - Kanngießer, B. A1 - Zaslansky, P. T1 - Quantitative micro-XRF combined with X-ray imaging reveals correlations between Zn concentration and dentin tubule porosity across entire teeth N2 - Bony materials are biogenic composites of protein fibers and mineral that create hierarchical structures. In the case of teeth, dentin is the main component and similar to other bones, it contains porosity at multiple length scales. It is traversed by micron-sized hollow channels known as dentinal tubules, essential for temperature and pain sensation. Tubule density and thus porosity vary throughout the macroscopic three-dimensional (3D) structure, with porosity increasing toward the pulp. The different densities in teeth are easily revealed non-destructively in 3D by X-ray imaging using computer tomography (CT). Yet elemental composition analysis is more difficult to obtain from within the centimeter-sized heterogeneous bulk material. We describe an approach of merging CT measurements of healthy, intact bovine teeth with micro-X-ray fluorescence (micro-XRF) images of matching serially sectioned slices. Through the combination of multi-resolution quantitative CT measurements with elemental mass fraction derivation, gradients in density and element distributions such as calcium (Ca), phosphorus (P), and zinc (Zn) are revealed across entire teeth in 3D. While the main constituents (Ca and P) are homogeneously distributed in the matrix, Zn concentration increases significantly and exponentially toward the pulp. We find an inverse association between dentin tissue density and Zn concentration localizing this element in or around tubules. Our data serve as a quantitative reference for density and Zn mass fractions in healthy, neither carious nor hypermineralized dentin, as a basis for comparisons across species in health and disease states. KW - Dentin density KW - Micro-computer tomography KW - Quantitative micro-X-ray fluorescence KW - Tubule porosity KW - Zn distribution PY - 2026 UR - https://nbn-resolving.org/urn:nbn:de:kobv:b43-654215 DO - https://doi.org/10.1002/VIW.20250173 SN - 2688-3988 SN - 2688-268X SP - 1 EP - 14 PB - Wiley Online Library AN - OPUS4-65421 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - López, J.P. A1 - Kraus, Werner A1 - Reck, Günter A1 - Thünemann, Andreas A1 - Kurth, D.G. T1 - Synthesis, structure and reactivity of the homoleptic iron(II) complex of the novel 4'-(4'''-pyridyl-N-oxide)-2,2':6',2''-terpyridine ligand N2 - The new ligand 4´-(4´´´-pyridyl-N-oxide)-2,2´:6´,2´´-terpyridine (pyNoxterpy) and its homoleptic iron(II) complex have been synthesised, and structural and spectroscopic studies have been carried out. The obtained results have been compared with the reported data for the parent ligand 4´-(4´´´-pyridyl)-2,2´:6´,2´´-terpyridine (pyterpy) and its homoleptic iron(II) complex. Significant differences between the spectral and electrochemical properties of the metal complexes have been found, derived from the changes in the electronic properties of the coordinated ligands. KW - Terpyridine KW - Pyridine N-oxide KW - Iron complexes KW - Crystal structure PY - 2005 SN - 0020-1693 SN - 1873-3255 VL - 358 IS - 12 SP - 3384 EP - 3390 PB - Elsevier Sequoia CY - Lausanne AN - OPUS4-10908 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Kraus, Werner A1 - Walther, M. A1 - Jung, C. M. A1 - Emmerling, Franziska A1 - Pietzsch, H.-J. T1 - Bromotricarbonyl{15-[2-(methylsulfanyl)ethylsulfanyl]pentadecanoic acid-kappa2S,S'}rhenium(I) N2 - The title compound, [ReBr(C18H36O2S2)(CO)3], was synthesized and characterized as a non-radioactive surrogate of a novel Tc-containing fatty acid derivative prepared according to the tricarbonyl/dithioether design with the objective of developing new Tc-based radiopharmaceuticals for the non-invasive diagnosis of myocardial metabolism. The Re chelate contains the metal in the oxidation state +1 and is attached to the terminal position of a fatty acid. The complex formation was accomplished by a ligand exchange reaction using [NBu4]2[Re(CO)3Br3] as starting material. KW - Fatty acid KW - Tc-compound KW - Radio-pharmaceutical PY - 2006 DO - https://doi.org/10.1107/S1600536806024081 SN - 1600-5368 VL - 62 IS - 7 SP - m1660 EP - m1662 PB - Munksgaard CY - Copenhagen AN - OPUS4-12529 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Kraus, Werner A1 - Emmerling, Franziska A1 - Noll, B. A1 - Noll, S. A1 - Pietzsch, H.-J. T1 - (4-Methoxybenzenethiolato-kS)oxido[2,2'-(propylimino)bis-(ethanethiolato)-k3S,N,S']rhenium(V) N2 - The central Re atom of the mononuclear title complex, [Re(C8H18NS2)(C6H4OS)O], is five-coordinate (ReNOS3) with a square-pyramidal geometry comprising a tridentate 2,2'-(propylimino)diethanethiolate ligand, a 4-methoxybenzenethiolate ligand and a doubly-bonded O atom. PY - 2007 DO - https://doi.org/10.1107/S1600536807056814 SN - 1600-5368 VL - 63 IS - 12 SP - m3018 PB - Munksgaard CY - Copenhagen AN - OPUS4-16196 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER - TY - JOUR A1 - Emmerling, Franziska A1 - Kraus, Werner A1 - Noll, B. A1 - Noll, S. A1 - Pietzsch, H.-J. T1 - Two mononuclear Tc complexes: [2,2'-(3-phenylpropylimino)- and [2,2'-(propylimino)bis(ethanethiolato)](4-methoxybenzenethiolato)-oxidotechnate(V) PY - 2007 DO - https://doi.org/10.1107/S0108270107052870 SN - 0108-2701 SN - 1600-5759 VL - 63 IS - 12 SP - m579 EP - m582 PB - Blackwell Publ. CY - Oxford AN - OPUS4-16283 LA - eng AD - Bundesanstalt fuer Materialforschung und -pruefung (BAM), Berlin, Germany ER -