TY - JOUR AB - The use of iron as a replacement for noble metals in photochemical and photophysical applications is challenging due to the typically fast deactivation of short-lived catalytically active states. Recent success of a cyclometalated iron(III) complex utilizing a bis-tridentate ligand motif inspired the use of phenyl-1H-pyrazole as a bidentate ligand. Five complexes using the tris(1-phenylpyrazolato-N,C2)iron(III) complex scaffold are presented. In addition to the parent complex, four derivatives with functionalization in the meta-position of the phenyl ring are thoroughly investigated by single crystal diffractometry, UV-Vis-spectroscopy, and cyclic voltammetry. Advanced X-ray spectroscopy in the form of X-ray absorption and emission spectroscopy allows unique insights into the electronic structure as well as DFT calculations. The ligand design leads to overlapping MLCT and LMCT absorption bands, and emissive behavior is suppressed by low-lying MC states. AU - Hirschhausen, Tanja AU - Fritsch, Lorena AU - Lux, Franziska AU - Steube, Jakob AU - Schoch, Roland AU - Neuba, Adam AU - Egold, Hans AU - Bauer, Matthias ID - 46548 IS - 7 JF - Inorganics KW - Inorganic Chemistry KW - Computing Resources Provided by the Paderborn Center for Parallel Computing KW - pc2-ressources SN - 2304-6740 TI - Iron(III)-Complexes with N-Phenylpyrazole-Based Ligands VL - 11 ER - TY - JOUR AU - Rogolino, Andrea AU - Filho, José B. G. AU - Fritsch, Lorena AU - Ardisson, José D. AU - da Silva, Marcos A. R. AU - Atta Diab, Gabriel Ali AU - Silva, Ingrid Fernandes AU - Moraes, Carlos André Ferreira AU - Forim, Moacir Rossi AU - Bauer, Matthias AU - Kühne, Thomas D. AU - Antonietti, Markus AU - Teixeira, Ivo F. ID - 46547 IS - 13 JF - ACS Catalysis KW - Catalysis KW - General Chemistry KW - pc2-ressources KW - Computing Resources Provided by the Paderborn Center for Parallel Computing SN - 2155-5435 TI - Direct Synthesis of Acetone by Aerobic Propane Oxidation Promoted by Photoactive Iron(III) Chloride under Mild Conditions VL - 13 ER - TY - JOUR AB - Photoactive chromium(III) complexes saw a conceptual breakthrough with the discovery of the prototypical molecular ruby mer-[Cr(ddpd)2]3+ (ddpd = N,N′-dimethyl-N,N′-dipyridin-2-ylpyridine-2,6-diamine), which shows intense long-lived near-infrared (NIR) phosphorescence from metal-centered spin-flip states. In contrast to the numerous studies on chromium(III) photophysics, only 10 luminescent molybdenum(III) complexes have been reported so far. Here, we present the synthesis and characterization of mer-MoX3(ddpd) (1, X = Cl; 2, X = Br) and cisfac-[Mo(ddpd)2]3+ (cisfac-[3]3+), an isomeric heavy homologue of the prototypical molecular ruby. For cisfac-[3]3+, we found strong zero-field splitting using magnetic susceptibility measurements and electron paramagnetic resonance spectroscopy. Electronic spectra covering the spin-forbidden transitions show that the spin-flip states in mer-1, mer-2, and cisfac-[3]3+ are much lower in energy than those in comparable chromium(III) compounds. While all three complexes show weak spin-flip phosphorescence in NIR-II, the emission of cisfac-[3]3+ peaking at 1550 nm is particularly low in energy. Femtosecond transient absorption spectroscopy reveals a short excited-state lifetime of 1.4 ns, 6 orders of magnitude shorter than that of mer-[Cr(ddpd)2]3+. Using density functional theory and ab initio multireference calculations, we break down the reasons for this disparity and derive principles for the design of future stable photoactive molybdenum(III) complexes. AU - Kitzmann, Winald R. AU - Hunger, David AU - Reponen, Antti-Pekka M. AU - Förster, Christoph AU - Schoch, Roland AU - Bauer, Matthias AU - Feldmann, Sascha AU - van Slageren, Joris AU - Heinze, Katja ID - 52345 IS - 39 JF - Inorganic Chemistry KW - Inorganic Chemistry KW - Physical and Theoretical Chemistry SN - 0020-1669 TI - Electronic Structure and Excited-State Dynamics of the NIR-II Emissive Molybdenum(III) Analogue to the Molecular Ruby VL - 62 ER - TY - JOUR AB - Macrocyclization reactions are still challenging due to competing oligomerization, which requires the use of small substrate concentrations. Here, the cationic tungsten imido and tungsten oxo alkylidene N-heterocyclic carbene complexes [[W(N-2,6-Cl2-C6H3)(CHCMe2Ph(OC6F5)(pivalonitrile)(IMes)+ B(ArF)4−] (W1) and [W(O)(CHCMe2Ph(OCMe(CF3)2)(IMes)(CH3CN)+ B(ArF)4−] (W2) (IMes=1,3-dimesitylimidazol-2-ylidene; B(ArF)4−=tetrakis(3,5-bis(trifluoromethyl)phenyl borate) have been immobilized inside the pores of ordered mesoporous silica (OMS) with pore diameters of 3.3 and 6.8 nm, respectively, using a pore-selective immobilization protocol. X-ray absorption spectroscopy of W1@OMS showed that even though the catalyst structure is contracted due to confinement by the mesopores, both the oxidation state and structure of the catalyst stayed intact upon immobilization. Catalytic testing with four differently sized α,ω-dienes revealed a dramatically increased macrocyclization (MC) and Z-selectivity of the supported catalysts compared to the homogenous progenitors, allowing high substrate concentrations of 25 mM. With the supported complexes, a maximum increase in MC-selectivity from 27 to 81 % and in Z-selectivity from 17 to 34 % was achieved. In general, smaller mesopores exhibited a stronger confinement effect. A comparison of the two supported tungsten-based catalysts showed that W1@OMS possesses a higher MC-selectivity, while W2@OMS exhibits a higher Z-selectivity which can be rationalized by the structures of the catalysts. AU - Ziegler, Felix AU - Bruckner, Johanna R. AU - Nowakowski, Michal AU - Bauer, Matthias AU - Probst, Patrick AU - Atwi, Boshra AU - Buchmeiser, Michael R. ID - 52344 IS - 21 JF - ChemCatChem KW - Inorganic Chemistry KW - Organic Chemistry KW - Physical and Theoretical Chemistry KW - Catalysis SN - 1867-3880 TI - Macrocyclization of Dienes under Confinement with Cationic Tungsten Imido/Oxo Alkylidene N‐Heterocyclic Carbene Complexes VL - 15 ER - TY - JOUR AB - The effects of backbone amine functionalization in three new homoleptic C^N^C type ruthenium(II) complexes bearing a tridentate bis‐imidazole‐2‐ylidene pyridine ligand framework are characterized and studied by single crystal diffraction, electrochemistry, optical spectroscopy and transient absorption spectroscopy in combination with ab initio DFT calculations. Functionalization by dimethylamine groups in 4‐position of the pyridine backbone significantly influences the properties of the complexes as revealed by comparison with the unfunctionalized references. As a result of the amine functionalization, a higher molar absorption coefficient of the MLCT bands, a decreased photoluminescence quantum yield at room temperature together with a shortened excited state lifetime but an improved photostability is observed. Introduction of electron donating and withdrawing groups at the NHC unit modifies the electronic and optical properties, such as the oxidation potential, absorption and emission properties, and the lifetimes of the excited states. AU - Fritsch, Lorena AU - Vukadinovic, Yannik AU - Lang, Moritz AU - Naumann, Robert AU - Bertrams, Maria-Sophie AU - Kruse, Ayla AU - Schoch, Roland AU - Müller, Patrick AU - Neuba, Adam AU - Dierks, Philipp AU - Lochbrunner, Stefan AU - Kerzig, Christoph AU - Heinze, Katja AU - Bauer, Matthias ID - 49608 JF - ChemPhotoChem KW - Organic Chemistry KW - Physical and Theoretical Chemistry KW - Analytical Chemistry KW - Computing Resources Provided by the Paderborn Center for Parallel Computing KW - pc2-ressources SN - 2367-0932 TI - Chemical and photophysical properties of amine functionalized bis‐NHC‐pyridine‐RuII complexes ER - TY - GEN AU - Beutner, Marc AU - Schneider, Jennifer Nicole ID - 47901 T2 - International Conference on Industry Sciences and Computer Science Innovation TI - The use of IT and OER to support remote sustainable work in Europeans Green Economy ER - TY - CHAP AU - Schwede, Jana AU - Harteis, Christian ED - Müller, Claudia ED - Pranger, Jan ED - Reißland, Jens ID - 52330 T2 - Nachhaltigkeitsorientierte Weiterbildungsdidaktik: Die doppelte Multiplikatorenqualifizierung TI - Weiterbildung des Weiterbildungspersonals – Vorwiegend eine Aufgabe des Lernens am Arbeitsplatz VL - 73 ER - TY - JOUR AU - Diederich, Malte AU - Spatz, Verena AU - Bauer, Anna Brigitte ID - 52358 JF - Phydid B, Didaktik der Physik, Beiträge zur DPG-Frühjahrstagung (2022) TI - Auswirkungen einer Online-Intervention (Mindset, Lerntechniken) auf den Studieneinstieg ER - TY - CONF AB - Megatrends, such as digitization or sustainability, are confronting the product management of manufacturing companies with a variety of challenges regarding the design of future products, but also the management of the actual products. To successfully position their products in the market, product managers need to gather and analyze comprehensive information about customers, developments in the products’ environment, product usage, and more. The digitization of all aspects of life is making data on these topics increasingly available – via social media, documents, or the internet of things from the products themselves. The systematic collection and analysis of these data enable the exploitation of new potentials for the adaption of existing products and the creation of the products of tomorrow. However, there are still no insights into the main concepts and cause-effect relationships in exploiting data-driven approaches for product management. Therefore, this paper aims to identify the main concepts and advantages of data-driven product management. To answer the corresponding research questions a comprehensive systematic literature review is conducted. From its results, a detailed description of the main concepts of data-driven product management is derived. Furthermore, a taxonomy for the advantages of data-driven product management is presented. The main concepts and the taxonomy allow for a deeper understanding of the topic while highlighting necessary future actions and research needs. AU - Fichtler, Timm AU - Grigoryan, Khoren AU - Koldewey, Christian AU - Dumitrescu, Roman ID - 52369 KW - Product Lifecyle Management (PLM) KW - Data Analytics KW - Data-driven Design KW - Engineering Management KW - Lifecycle Data T2 - 2023 IEEE International Conference on Technology Management, Operations and Decisions (ICTMOD) TI - Towards a Data-Driven Product Management – Concepts, Advantages, and Future Research ER - TY - GEN AU - Vernholz, Mats ED - Perla, Loredana ED - Agrati, Laura Sara ED - Vinci, Viviana ED - Scarinci, Alessia ID - 52370 SN - 9791255681038 T2 - Living and Leading in the Next Era: Connecting Teaching, Research, Citizenship and Equity TI - Academic self-concepts of pre-service technology teachers for vocational education in Germany according to the TPACK- Model ER - TY - GEN AU - Hollenhorst, Viola AU - Kenig, Eugeny Y. ID - 43047 TI - CFD-Untersuchungen der Fluiddynamik und des Wärmetransports an rauen Oberflächen ER - TY - THES AB - Füllkörper spielen in industriellen Trennprozessen eine wichtige Rolle bspw. bei der Reinigung industrieller Abgase durch Absorption. Die Trennleistung von Füllkörperkolonnen wird üblicherweise mittels vereinfachter Stufenmodelle ermittelt, deren Modellparameter experimentell bestimmt werden müssen. Dies stellt eine große Schwäche von Stufenmodellen dar, da diese Parameterim Allgemeinen nicht auf verschiedene Stoffsysteme und Füllkörpertypen übertragbar sind.In dieser Arbeit wird ein Modell, basierend auf dem hydrodynamischen Analogieansatz, zur Beschreibung von Absorptionsvorgängen in Füllkörperkolonnen vorgestellt. Dabei ist die Geometrie der festen Phase direkt abhängig von der Füllkörpergeometrie und der Stochastik der Schüttung. Die tatsächlichen Strömungsverhältnisse in Füllkörperkolonnen werden erfasst und durch eine Kombination vereinfachter charakteristischer Strömungsformen reproduziert. Dies erlaubt die Verwendung rigoroser Transportgleichung. Dadurch enthält das Modell weniger experimentell zu ermittelnde Parameter und ist damit unabhängiger von Experimenten als vereinfachte Stufenmodelle. Das Modell wurde gegen experimentelle Daten zur CO2-Absorption in wässrige Natronlauge validiert. Mit dem entwickelten Modell wurde anschließend eine Parameterstudie durchgeführt, die der Unterstützung der Entwicklung neuer Füllkörpergeometrien dient. Dazu wurde eine Simulationsstudie durchgeführt, die den Einfluss der Füllkörpergeometrie auf die Trennleistung untersucht. AU - Salten, Alexander Heinrich Johannes ID - 52402 TI - Modellierung der Reaktivabsorption in regellosen Schüttungen und modellbasierte Optimierung von Füllkörpern mit dem Ansatz der hydrodynamischen Analogien ER - TY - CONF AU - Haak, Viktor AU - Meschut, Gerson AU - Epperlein, Maike AU - Schiebahn, Alexander AU - Reisgen, Uwe ID - 50547 T2 - 25. DVS-Sondertagung Widerstandsschweißen TI - Einseitiges Widerstandselementschweißen für die stahlintensive Mischbauweise ER - TY - JOUR AU - Hochhaus, Thorben AU - Bruns, Bastian AU - Grünewald, Marcus AU - Riese, Julia ID - 47551 JF - Computers & Chemical Engineering KW - Computer Science Applications KW - General Chemical Engineering SN - 0098-1354 TI - Optimal scheduling of a large-scale power-to-ammonia process: Effects of parameter optimization on the indirect demand response potential VL - 170 ER - TY - JOUR AU - Röder, Lilli Sophia AU - Gröngröft, Arne AU - Grünewald, Marcus AU - Riese, Julia ID - 51360 JF - Chemical Engineering Transactions TI - Demand Side Management Implementation in Downstream Digestate Treatment of a Biomethane Biorefinery VL - 105 ER - TY - JOUR AB - AbstractThe time‐dependent adjustment of a system's power demand simultaneously with current power generation is commonly referred to as demand side management (DSM). DSM strategies are based on the flexibility to purchase electricity at times when prices are low, which can result in monetary benefits. One option to increase the flexibility of continuously operated processes is to oversize them. From an economic point of view, this leads to an increased investment. DSM only serves an economic purpose if the monetary benefits exceed this increase in capital costs. The main goal of this contribution is to develop a decision support tool to help evaluate unit operations regarding their feasibility for DSM implementation. In a case study, the decision support tool was applied to show its functionality on a biomethane production plant. The results show that with the help of the decision support tool, evaluating unit operations concerning their economic DSM potential is possible. AU - Röder, Lilli AU - Etzold, Hendrik AU - Gröngröft, Arne AU - Grünewald, Marcus AU - Riese, Julia ID - 49580 JF - Biofuels, Bioproducts and Biorefining KW - Renewable Energy KW - Sustainability and the Environment KW - Bioengineering SN - 1932-104X TI - Decision support tool to determine the suitability of demand side management implementation in continuously operated processes – A biorefinery case study ER - TY - JOUR AU - Intveen, Julie ID - 52337 IS - 4 JF - Englisch betrifft uns TI - “I was trying to protect you. I was trying to keep you safe.” Parental surveillance in the Black Mirror episode Arkangel ER - TY - JOUR AU - Intveen, Julie AU - Bauer, Maike ID - 52334 IS - 5 JF - Englisch betrifft uns TI - The United Kingdom: A Multicultural Society Education as a key to life in mixed communities ER - TY - JOUR AU - Intveen, Julie AU - Bauer, Maike ID - 52335 IS - 5 JF - Englisch betrifft uns TI - The Royal Divide - Exploring the impact of Megxit on the future of the British monarchy ER - TY - CHAP AU - Abrego, Verónica AU - Henke, Ina AU - Kißling, Magdalena AU - Lammer, Christina AU - Leuker, Maria-Th. ED - Abgrego, Verónica ED - Henke, Ina ED - Kißling, Magdalena ED - Lammer, Christina ED - Leuker, Maria-Th. ID - 50212 T2 - Intersektionalität und erzählte Welten. Fachwissenschaftliche und fachdidaktische Perspektiven auf Literatur und Medien TI - Intersektionalität und erzählte Welten – Einführung ER -