@article{41839, author = {{Saha, Sanjib and Springer, Sergej and Schweinefuß, Maria E. and Pontoni, Diego and Wiebcke, Michael and Huber, Klaus}}, issn = {{1528-7483}}, journal = {{Crystal Growth & Design}}, keywords = {{Condensed Matter Physics, General Materials Science, General Chemistry}}, number = {{4}}, pages = {{2002--2010}}, publisher = {{American Chemical Society (ACS)}}, title = {{{Insight into Fast Nucleation and Growth of Zeolitic Imidazolate Framework-71 by In Situ Time-Resolved Light and X-ray Scattering Experiments}}}, doi = {{10.1021/acs.cgd.5b01594}}, volume = {{16}}, year = {{2016}}, } @article{41837, author = {{Ezhova, Anna and Huber, Klaus}}, issn = {{0024-9297}}, journal = {{Macromolecules}}, keywords = {{Materials Chemistry, Inorganic Chemistry, Polymers and Plastics, Organic Chemistry}}, number = {{19}}, pages = {{7460--7468}}, publisher = {{American Chemical Society (ACS)}}, title = {{{Contraction and Coagulation of Spherical Polyelectrolyte Brushes in the Presence of Ag+, Mg2+, and Ca2+ Cations}}}, doi = {{10.1021/acs.macromol.6b01286}}, volume = {{49}}, year = {{2016}}, } @article{41840, author = {{Goerigk, Guenter and Lages, Sebastian and Huber, Klaus}}, issn = {{2073-4360}}, journal = {{Polymers}}, keywords = {{Polymers and Plastics, General Chemistry}}, number = {{3}}, publisher = {{MDPI AG}}, title = {{{Systematic Limitations in Concentration Analysis via Anomalous Small-Angle X-ray Scattering in the Small Structure Limit}}}, doi = {{10.3390/polym8030085}}, volume = {{8}}, year = {{2016}}, } @article{25919, abstract = {{The sorption properties of mixed-linker CAU-10 type metal organic frameworks (MOFs), [Al(OH)(1,3-BDC-X)n(1,3-BDC-SO3H)m] with 1,3-BDC = 1,3-benzenedicarboxyliate, X = H, NO2 or OH, 0.76 ≤ n ≤ 0.89 and 0.11 ≤ m ≤ 0.24, can be varied by surface modification through variation of the respective linker molecules. It is thus possible to design surface-modified CAU-10 type MOFs with variable affinity and accessibility of the pores for water vapour. When used as a dielectric in a capacitor, the MOF material will change its permittivity depending on the amount of physisorbed water; this is the working principle of capacitive humidity sensors. Three different mixed-linker compounds with CAU-10 structure are compared regarding their water sorption and impedance characteristics. A setup was developed allowing the characterization of the MOF samples under exposure to different relative humidity values in air by impedance spectroscopy. Interpretation of the results by means of standard models shows that the MOFs are qualified for functional layers of capacitive humidity sensors. Since the prepared MOFs are more temperature-stable than many commonly used polymers they offer the potential to build a new generation of high-temperature (up to 350 °C) humidity sensors.}}, author = {{Weiss, Alexander and Reimer, Nele and Stock, Norbert and Tiemann, Michael and Wagner, Thorsten}}, issn = {{1387-1811}}, journal = {{Microporous and Mesoporous Materials}}, pages = {{39--43}}, title = {{{Screening of mixed-linker CAU-10 MOF materials for humidity sensing by impedance spectroscopy}}}, doi = {{10.1016/j.micromeso.2015.08.020}}, year = {{2016}}, } @article{13917, abstract = {{We present the synthesis of indium oxide (In2O3) inverse opal films with photonic stop bands in the visible range by a structure replication method. Artificial opal films made of poly(methyl methacrylate) (PMMA) spheres are utilized as template. The opal films are deposited via sedimentation facilitated by ultrasonication, and then impregnated by indium nitrate solution, which is thermally converted to In2O3 after drying. The quality of the resulting inverse opal film depends on many parameters; in this study the water content of the indium nitrate/PMMA composite after drying is investigated. Comparison of the reflectance spectra recorded by vis-spectroscopy with simulated data shows a good agreement between the peak position and calculated stop band positions for the inverse opals. This synthesis is less complex and highly efficient compared to most other techniques and is suitable for use in many applications.}}, author = {{Amrehn, Sabrina and Berghoff, Daniel and Nikitin, Andreas and Reichelt, Matthias and Wu, Xia and Meier, Torsten and Wagner, Thorsten}}, issn = {{1569-4410}}, journal = {{Photonics and Nanostructures - Fundamentals and Applications}}, pages = {{55--63}}, title = {{{Indium oxide inverse opal films synthesized by structure replication method}}}, doi = {{10.1016/j.photonics.2016.02.005}}, volume = {{19}}, year = {{2016}}, } @article{25917, abstract = {{Ordered, bimodal mesoporous CMK-5 carbon is prepared by using mesoporous SBA-15 silica as a structural mold. The carbon material is chemically modified by oxidative treatment with acidic persulfate solution. This leads to the creation of oxygen-containing functionalities at the pore walls of the carbon (up to 13 wt% oxygen), as confirmed by IR spectroscopy. The oxidative treatment is carried out before removal of the silica mold which ensures that only one of the two distinct modes of mesopores (namely, the intra-tubular pores) is affected; the other mode (inter-tubular pores) is protected from oxidation by the presence of the silica mold. This is proven by water vapor physisorption analysis. The oxidatively treated (intra-tubular) pores are significantly more polar and, hence, better wettable than the untreated (inter-tubular) pores.}}, author = {{Weinberger, Christian and Cao, X. and Tiemann, Michael}}, issn = {{2050-7488}}, journal = {{Journal of Materials Chemistry A}}, pages = {{18426--18431}}, title = {{{Selective surface modification in bimodal mesoporous CMK-5 carbon}}}, doi = {{10.1039/c6ta07772b}}, year = {{2016}}, } @article{25918, abstract = {{Characterization and application of (meso)porous materials often require information about the density of the respective samples. For example, the BET surface area is, by definition, normalized to the sample mass; hence, any comparison between samples of different composition needs to take into account their respective densities. Literature data on the densities of porous materials are scarce. Frequently, only bulk-phase densities are available which sometimes differ from those of porous samples, especially for amorphous systems, such as silica or carbon. The apparent density, i.e. the density of the sample excluding the gas-accessible pore volume, is typically determined by helium gas pycnometry utilizing specialized pycnometers. We demonstrate how to obtain the same data from standard N2 physisorption measurements as part of the regular measurement routine. We evaluate the method by reference measurements utilizing a non-porous reference sample (glass rod) to confirm the validity of the method. Then we present results on apparent density measurements of several mesoporous silica materials (MCM-41, MCM-48, SBA-15, KIT-6), mesoporous carbon (CMK-3, -5, -8, -9), and a variety of mesoporous metal oxides obtained by nanocasting.}}, author = {{Weinberger, Christian and Vetter, Simon and Tiemann, Michael and Wagner, Thorsten}}, issn = {{1387-1811}}, journal = {{Microporous and Mesoporous Materials}}, pages = {{53--57}}, title = {{{Assessment of the density of (meso)porous materials from standard volumetric physisorption data}}}, doi = {{10.1016/j.micromeso.2015.10.027}}, year = {{2016}}, } @article{45766, author = {{John, Christopher and Spura, Thomas and Kühne, Thomas D.}}, journal = {{Phys. Rev. E}}, title = {{{Quantum ring-polymer contraction method: Including nuclear quantum effects at no additional computational cost in comparison to ab Initio molecular dynamics}}}, volume = {{93}}, year = {{2016}}, } @inproceedings{25, author = {{Lass, Michael and Kühne, Thomas and Plessl, Christian}}, booktitle = {{Workshop on Approximate Computing (AC)}}, title = {{{Using Approximate Computing in Scientific Codes}}}, year = {{2016}}, } @article{37983, abstract = {{

Taking Control!The binary catalyst system composed of MoO3and an organic phoshponium salt [Bu4P]X proved very efficient to produce oleochemical cyclic carbonates from renewables.

}}, author = {{Tenhumberg, Nils and Büttner, Hendrik and Schäffner, Benjamin and Kruse, Daniela and Blumenstein, Michael and Werner, Thomas}}, issn = {{1463-9262}}, journal = {{Green Chemistry}}, keywords = {{T1, T3, CSSD}}, number = {{13}}, pages = {{3775--3788}}, publisher = {{Royal Society of Chemistry (RSC)}}, title = {{{Cooperative catalyst system for the synthesis of oleochemical cyclic carbonates from CO2and renewables}}}, doi = {{10.1039/c6gc00671j}}, volume = {{18}}, year = {{2016}}, } @article{37989, author = {{Schirmer, Marie-Luis and Jopp, Stefan and Holz, Jens and Spannenberg, Anke and Werner, Thomas}}, issn = {{1615-4150}}, journal = {{Advanced Synthesis and Catalysis}}, keywords = {{T2, CSSD}}, number = {{1}}, pages = {{26--29}}, publisher = {{Wiley}}, title = {{{Organocatalyzed Reduction of Tertiary Phosphine Oxides}}}, doi = {{10.1002/adsc.201500762}}, volume = {{358}}, year = {{2016}}, } @article{37984, abstract = {{The Wittig reaction is a fundamental transformation for the preparation of alkenes from carbonyl compounds and phosphonium ylides. The ylides are prepared prior to the olefination step from the respective phosphonium salts by deprotonation utilizing strong bases. A first free-base catalytic Wittig reaction for the preparation of highly functionalized alkenes was based on tributylphosphane as the catalyst. Subsequently we developed a system employing a phospholene oxide as a pre-catalyst and trimethoxysilane as reducing agent which operates under milder conditions. The title compounds, (E)-3-benzylidenepyrrolidine-2,5-dione, C11H9NO2, (I), the methylpyrrolidine derivative, C12H11NO2, (II), and thetert-butylpyrrolidine derivative, C15H17NO2, (III), have been synthesized by base-free catalytic Wittig reactions. In the crystal of (I), molecules are linked into centrosymmetric dimersviapairs of N—H...O hydrogen bonds. Furthermore, in the crystal structure of (III), there are two molecules in the asymmetric unit, whereas in (I) and (II), only one molecule is present.}}, author = {{Schirmer, Marie-Luis and Spannenberg, Anke and Werner, Thomas}}, issn = {{2053-2296}}, journal = {{Acta Crystallographica Section C Structural Chemistry}}, keywords = {{T2}}, number = {{6}}, pages = {{504--508}}, publisher = {{International Union of Crystallography (IUCr)}}, title = {{{Highly functionalized alkenes produced from base-free organocatalytic Wittig reactions: (E)-3-benzylidenepyrrolidine-2,5-dione, (E)-3-benzylidene-1-methylpyrrolidine-2,5-dione and (E)-3-benzylidene-1-tert-butylpyrrolidine-2,5-dione}}}, doi = {{10.1107/s2053229616008159}}, volume = {{72}}, year = {{2016}}, } @article{37981, abstract = {{

The lithium tert-butoxide catalyzed addition of CS2 to epoxides and thiiranes under mild conditions is reported. A mechanism has been proposed taking into account the regio- and stereochemical outcome of the reaction.

}}, author = {{Diebler, J. and Spannenberg, A. and Werner, Thomas}}, issn = {{1477-0520}}, journal = {{Organic and Biomolecular Chemistry}}, keywords = {{CSSD}}, number = {{31}}, pages = {{7480--7489}}, publisher = {{Royal Society of Chemistry (RSC)}}, title = {{{Atom economical synthesis of di- and trithiocarbonates by the lithium tert-butoxide catalyzed addition of carbon disulfide to epoxides and thiiranes}}}, doi = {{10.1039/c6ob01081d}}, volume = {{14}}, year = {{2016}}, } @article{37987, abstract = {{

A novel zinc based binary catalytic system for the synthesis of cyclic carbonates under mild and solvent-free conditions utilizing CO2as a C1 building block is reported.

}}, author = {{Desens, Willi and Kohrt, Christina and Spannenberg, Anke and Werner, Thomas}}, issn = {{2052-4129}}, journal = {{Organic Chemistry Frontiers}}, keywords = {{T1, T3, CSSD}}, number = {{2}}, pages = {{156--164}}, publisher = {{Royal Society of Chemistry (RSC)}}, title = {{{A novel zinc based binary catalytic system for CO2utilization under mild conditions}}}, doi = {{10.1039/c5qo00356c}}, volume = {{3}}, year = {{2016}}, } @article{37982, author = {{Diebler, Johannes and Komber, Hartmut and Häußler, Liane and Lederer, Albena and Werner, Thomas}}, issn = {{0024-9297}}, journal = {{Macromolecules}}, keywords = {{CSSD}}, number = {{13}}, pages = {{4723--4731}}, publisher = {{American Chemical Society (ACS)}}, title = {{{Alkoxide-Initiated Regioselective Coupling of Carbon Disulfide and Terminal Epoxides for the Synthesis of Strongly Alternating Copolymers}}}, doi = {{10.1021/acs.macromol.6b00728}}, volume = {{49}}, year = {{2016}}, } @article{37980, author = {{Büttner, Hendrik and Grimmer, Christoph and Steinbauer, Johannes and Werner, Thomas}}, issn = {{2168-0485}}, journal = {{ACS Sustainable Chemistry & Engineering}}, keywords = {{T1, T3, CSSD}}, number = {{9}}, pages = {{4805--4814}}, publisher = {{American Chemical Society (ACS)}}, title = {{{Iron-Based Binary Catalytic System for the Valorization of CO2 into Biobased Cyclic Carbonates}}}, doi = {{10.1021/acssuschemeng.6b01092}}, volume = {{4}}, year = {{2016}}, } @article{37986, author = {{Schirmer, Marie-Luis and Adomeit, Sven and Spannenberg, Anke and Werner, Thomas}}, issn = {{0947-6539}}, journal = {{Chemistry - A European Journal}}, keywords = {{T2, CSSD}}, number = {{7}}, pages = {{2458--2465}}, publisher = {{Wiley}}, title = {{{Novel Base-Free Catalytic Wittig Reaction for the Synthesis of Highly Functionalized Alkenes}}}, doi = {{10.1002/chem.201503744}}, volume = {{22}}, year = {{2016}}, } @article{37985, author = {{Diebler, Johannes and Spannenberg, Anke and Werner, Thomas}}, issn = {{1867-3880}}, journal = {{ChemCatChem}}, keywords = {{CSSD}}, number = {{12}}, pages = {{2027--2030}}, publisher = {{Wiley}}, title = {{{Regio- and Stereoselective Synthesis of Dithiocarbonates under Ambient and Solvent-Free Conditions}}}, doi = {{10.1002/cctc.201600242}}, volume = {{8}}, year = {{2016}}, } @article{37988, author = {{Desens, Willi and Werner, Thomas}}, issn = {{1615-4150}}, journal = {{Advanced Synthesis and Catalysis}}, keywords = {{T1, CSSD}}, number = {{4}}, pages = {{622--630}}, publisher = {{Wiley}}, title = {{{Convergent Activation Concept for CO2Fixation in Carbonates}}}, doi = {{10.1002/adsc.201500941}}, volume = {{358}}, year = {{2016}}, } @inbook{62857, abstract = {{The recovery of rare earth metals from secondary sources has attracted much attention due to their ever expanding demand in the high-tech industry. The studies reported here focus on the hydrometallurgical recovery of lanthanum and cerium from spent fluid catalytic cracking (FCC) catalysts in a two-step process: leaching with nitric acid and solvent extraction by tri-n-butyl phosphate (TBP) and di(2-ethylhexyl)phosphoric acid (D2EHPA). The experiments show a high dissolution yield of about 93% lanthanum and 42% cerium in a single leaching step with 2 M (126 g/L) HNO3 at 80 °C; only 11% aluminum has been dissolved simultaneously. In the subsequent solvent extraction step the best results for this leach liquor could be achieved using a 1:1 mixture of 25% (v/v) TBP (0.92 M) and 25% (v/v) D2EHPA (0.76 M) in n-decane without the need for any pH adjustment. In that case La(III) and Ce(III) can be extracted with 60% and 74% yield respectively in one stage from the majority of accompanying matrix elements. In particular no extraction of Al(III) could be observed under these conditions.}}, author = {{Wenzel, M. and Schnaars, Kathleen and Kelly, N. and Götzke, L. and Robles, S. M. and Kretschmer, K. and Le, Phuc Nguyen and Tung, Dang Thanh and Luong, Nguyen Huu and Duc, Nguyen Anh and Sy, Dang Van and Gloe, K. and Weigand, J. J.}}, booktitle = {{Rare Metal Technology 2016}}, isbn = {{9783319486161}}, publisher = {{Springer International Publishing}}, title = {{{Hydrometallurgical Recovery of Rare Earth Metals from Spent FCC Catalysts}}}, doi = {{10.1007/978-3-319-48135-7_4}}, year = {{2016}}, }