1 to 10 of 29 Results
Dec 7, 2023 - HITS MBM
Riedmiller, Kai; Reiser, Patrick; Bobkova, Elizaveta; Maltsev, Kiril; Gryn’ova, Ganna; Friederich, Pascal; Gräter, Frauke, 2023, "Substituting density functional theory in reaction barrier calculations for hydrogen atom transfer in proteins [data]", https://doi.org/10.11588/data/TGDD4Y, heiDATA, V2
Hydrogen atom transfer (HAT) reactions are important in many biological systems. As these reactions are hard to observe experimentally, it is of high interest to shed light on them using simulations. Here, we present a machine learning model based on graph neural networks for the... |
Nov 3, 2023 - Bunz Group
Ludwig, Philipp; Mayer, Jacob; Ahrens, Lukas; Rominger, Frank; Ligorio, Giovanni; Hermerschmidt, Felix; List-Kratochvil, Emil J.W.; Freudenberg, Jan; Bunz, Uwe H.F., 2023, "Doubly Bridged Anthracenes: Blue Emitters for OLEDs [data]", https://doi.org/10.11588/data/1MXYDJ, heiDATA, V1
The photooxidative stability of a series of doubly bridged anthracenes was evaluated after their preparation via twofold macrocyclization of a bis(resorcinyl)anthracene. Lightfastness correlates with the energy levels of the highest occupied molecular orbital (HOMO), resulting in... |
Oct 13, 2023 - Blasco Group
Klee, Pia S.; Vazquez-Martel, Clara; Florido Martins, Lilliana; Blasco, Eva, 2023, "Designing Sustainable Polymers: Lactate Esters for 3D Printing and Upcycling [data]", https://doi.org/10.11588/data/NUIXMG, heiDATA, V1
The search for sustainable polymer systems is key to tackling the current climate crisis. However, the use of bio-based polymers does not suffice to achieve this goal. Additionally, new chemical approaches enabling the re- or upcycling of polymer materials need to be explored. He... |
Aug 23, 2023 - Institute of Organic Chemistry - AK Mastalerz
Popp, Dennis; Elbert, Sven Michael; Barwig, Chantal; Petry, Julian; Rominger, Frank; Mastalerz, Michael, 2023, "Palladium-Catalyzed Cyclization of a Pyryne Precursor to Higher Pyrenylenes [Data]", https://doi.org/10.11588/data/1TCKKG, heiDATA, V1
By palladium-catalyzed oligomerization reactions of pyrene-based o-trimethylsilyl triflates, larger cyclic pyrenylenes were formed with up to 10-membered rings as has been unambiguously characterized by SCXRD. Furthermore, the underlying reaction mechanism has been studied by qua... |
Aug 23, 2023 - Institute of Organic Chemistry - AK Mastalerz
Wagner, Philippe; Rominger, Frank; Gross, Jürgen H.; Mastalerz, Michael, 2023, "Solvent-Controlled Quadruple Catenation of Giant Chiral [8+12] Salicylimine Cubes Driven by Weak Hydrogen Bonding [Data]", https://doi.org/10.11588/data/TIYBD2, heiDATA, V1
A quadruply interlocked catenane has been formed from giant chiral [8+12] salicylimine cubes in a reaction that can be controlled by the reaction solvent. Single-crystal X-ray diffraction revealed hydrogen bonding to be a central driving force for the catenation. Furthermore, scr... |
Aug 23, 2023 - Institute of Organic Chemistry - AK Mastalerz
Tian, Ke; Wang, Xubin; Schuldt, Moritz P.; Elbert, Sven M.; Rominger, Frank; Mastalerz, Michael, 2023, "[4+4]-Imine Cage Compounds with Nitrogen-Rich Cavities and Tetrahedral Geometry [Data]", https://doi.org/10.11588/data/FX6IGS, heiDATA, V1
Organic imine cage compounds have found a variety of different applications in several fields in materials science. To design tailor-made cages for corresponding applications, synthetic approaches to cages with tunable functionalities, sizes and shapes have to be found. Here we r... |
Aug 23, 2023 - Institute of Organic Chemistry - AK Mastalerz
Kirschbaum, Tobias; Rominger, Frank; Mastalerz, Michael, 2023, "Synthesis of a Benzotrisazulene via Trioxobenzotrisazulene [data]", https://doi.org/10.11588/data/JE8LF7, heiDATA, V1
A benzotrisazulene was synthesized on the basis of a truxene precursor by a series of Suzuki–Miyaura reactions via the intermediate trisoxo compound. The latter occurs in two forms (syn and anti), and the syn forms porous crystals. |
Aug 23, 2023 - Institute of Organic Chemistry - AK Mastalerz
Holsten, Mattes; Elbert, Sven Michael; Rominger, Frank; Zhang, Wen-Shan; Schröder, Rasmus R.; Mastalerz, Michael, 2023, "Single Crystals of Insoluble Porous Salicylimine Cages [Data]", https://doi.org/10.11588/data/45FZRY, heiDATA, V1
Porous organic cages (POCs) are meanwhile an established class of porous materials. Most of them are soluble to a certain extend and thus processable in or from solution. However, a few of larger salicylimine cages were reported to be insoluble in any organic solvents and thus ch... |
Aug 8, 2023 - Bunz Group
Zeitter, Nico; Hippchen, Nikolai; Weidlich, Anna; Jäger, Patrick; Ludwig, Philipp; Dr. Rominger, Frank; Dr. Freudenberg, Jan; Prof. Dr. Dreuw, Andreas; Prof. Dr. Bunz, Uwe H. F, 2023, "Hexakis-TIPS-Alkynylated Nonacenes: Persistent and Processible [data]", https://doi.org/10.11588/data/TFFFN4, heiDATA, V1
We prepared and characterized (UV-vis, epr, X-ray) four substituted nonacenes. They are the most stable and soluble nonacenes to date – due to six strategically placed triisopropylsilyl (TIPS)-ethynyl groups. They are stable for several weeks in the solid state. In dilute solutio... |
Jul 24, 2023 - Deschler-Group: Functional Material Dynamics
Liu, Shangpu; Kepenekian, Mikaël; Bodnar, Stanislav; Feldmann, Sascha; Heindl, Markus W.; Fehn, Natalie; Zerhoch, Jonathan; Shcherbakov, Andrii; Pöthig, Alexander; Kartouzian, Aras; Sharp, Ian D.; Katan, Claudine; Even, Jacky; Deschler, Felix, 2023, "Bright Circularly-Polarized Photoluminescence in Chiral Layered Lead-Halide Perovskites [Research Data]", https://doi.org/10.11588/data/DSDJUD, heiDATA, V1
Hybrid semiconductor materials are predicted to lock chirality into place and encode asymmetry into their electronic states, while the softness of their crystal lattice accommodates lattice strain and maintains high crystal quality with the low defect densities necessary for high... |
