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1 to 10 of 55 Results
Etheno-bridged Azaacene Spiro Dimers [data]
May 8, 2023 - Bunz Group
Ahrens, Lukas; Rominger, Frank; Freudenberg, Jan; Bunz, Uwe H. F., 2023, "Etheno-bridged Azaacene Spiro Dimers [data]", https://doi.org/10.11588/data/L8NDRO, heiDATA, V1
We present the synthesis of two sets of spiro-connected azaacene dimers. Their geometry and electronic coupling are critically determined by a secondary linker, i.e. an etheno- and an ethano-bridge.The core fragment of the etheno-bridged dimer corresponds to a conformationally lo...
Second Generation of Cata-Annulated Azaacene Bisimides: Towards Electron Accepting Materials [research data]
Apr 4, 2023 - Bunz Group
Hippchen, Nikolai; Heinzel, Elena; Zhang, Cathy K.; Jäger, Patrick; Elter, Maximilian; Ludwig, Philipp; Rominger, Frank; Freudenberg, Jan; Cao, Dennis D.; Bunz, Uwe H. F., 2023, "Second Generation of Cata-Annulated Azaacene Bisimides: Towards Electron Accepting Materials [research data]", https://doi.org/10.11588/data/U9IRYY, heiDATA, V1
Herein we provide the reserach data for the puplication: "Second Generation of Cata-Annulated Azaacene Bisimides: Towards Electron Accepting Materials". Where we present the second generation of cata-annulated azaacene bisimides with increased electron affinities compared to thei...
Two Dimensional Triptycene End-Capping and Its Influence on the Self-Assembly of Quinoxalinophenanthrophenazines [Data]
Mar 27, 2023 - Institute of Organic Chemistry - AK Mastalerz
Roß, Lisa; Reitemeier, Julius; Ghalami, Farhad; Zhang, Wen-Shan; Gross, Jürgen H.; Rominger, Frank; Elbert, Sven M.; Schröder, Rasmus; Elstner, Marcus; Mastalerz, Michael, 2023, "Two Dimensional Triptycene End-Capping and Its Influence on the Self-Assembly of Quinoxalinophenanthrophenazines [Data]", https://doi.org/10.11588/data/W3KWEJ, heiDATA, V1
A series of quinoxalinophenanthrophenazines (QPPs) with two-dimensional triptycene end-caps was synthesized from a triphenylene base ortho-diamine. UV/vis spectroscopy suggested the formation of dimers in solution which was further confirmed by MALDI-TIMS-TOF-MS and single crysta...
Collagen breaks at weak sacrificial bonds taming its mechanoradicals [Data]
Collagen breaks at weak sacrificial bonds taming its mechanoradicals [Data]
Mar 24, 2023 - HITS MBM
Rennekamp, Benedikt; Gräter, Frauke, 2023, "Collagen breaks at weak sacrificial bonds taming its mechanoradicals [Data]", https://doi.org/10.11588/data/HJ6SVM, heiDATA, V1, UNF:6:Da6omTKjrSvNcDwyJxuHOg== [fileUNF]
This dataset contains input files for MD simulations, derived breakage counts from these simulations that are used to generate the figures in the publication, and the experimental, uncropped SDS-PAGE gels of the presented results in the related publication. Abstract of related pu...
Bond dissociation energies of X−H bonds in proteins [data]
Feb 14, 2023 - HITS MBM
Riedmiller, Kai; Treyde, Wojtek; Gräter, Frauke, 2022, "Bond dissociation energies of X−H bonds in proteins [data]", https://doi.org/10.11588/data/AA3UAQ, heiDATA, V2
Knowledge of reliable X−H bond dissociation energies (X = C, N, O, S) for amino acids in proteins is key for studying the radical chemistry of proteins. X−H bond dissociation energies of model dipeptides were computed using the isodesmic reaction method at the BMK/6-31+G(2df,p) a...
Predicting reaction barriers of hydrogen atom transfer in proteins [data]
Feb 14, 2023 - HITS MBM
Riedmiller, Kai; Reiser, Patrick; Bobkova, Elizaveta; Maltsev, Kiril; Gryn’ova, Ganna; Friederich, Pascal; Gräter, Frauke, 2023, "Predicting reaction barriers of hydrogen atom transfer in proteins [data]", https://doi.org/10.11588/data/TGDD4Y, heiDATA, V1
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...
Identification of novel functional mini-receptors by combinatorial screening of split-WW domains [Research Data]
Feb 10, 2023 - Thomas Lab
Thomas, Franziska; Neitz, Hermann; Paul, Niels Benjamin; Häge, Florian; Lindner, Christina; Graebner, Roman; Kovermann, Michael, 2023, "Identification of novel functional mini-receptors by combinatorial screening of split-WW domains [Research Data]", https://doi.org/10.11588/data/SGN2CN, heiDATA, V1
β-Sheet motifs such as the WW domain are increasingly being explored as building blocks for synthetic biological applications. Since the sequence-structure relationships of β-sheet motifs are generally complex compared to the well-studied α-helical coiled coil (CC), other approac...
The Radical Anion and Dianion of Benzo[3,4]cyclobuta[1,2-b]phenazine [NMR data]
Feb 6, 2023 - Bunz Group
Zhu Wu; Nikolai Hippchen; Jie Han; Lei Ji; Alexandra Friedrich; Ivo Krummenacher; Holger Braunschweig; Johannes Krebs; Michael Moos; Philipp Biegger; Olena Tverskoy; Steffen Maier; Christoph Lambert; Andreas Dreuw; Todd B. Marder; Jan Freudenberg; Uwe H. F. Bunz, 2023, "The Radical Anion and Dianion of Benzo[3,4]cyclobuta[1,2-b]phenazine [NMR data]", https://doi.org/10.11588/data/JCO0E4, heiDATA, V1
The data set includes the NMR data for the puplication: "The Radical Anion and Dianion of Benzo[3,4]cyclobuta[1,2-b]phenazine". We present the reduction of two azaarenes, featuring a single cyclobutadiene unit, to their radical anions and dianions. The reduced species were prepar...
Substituted Cyclopentannulated Tetraazapentacenes [data]
Feb 6, 2023 - Bunz Group
Maier, Steffen, 2023, "Substituted Cyclopentannulated Tetraazapentacenes [data]", https://doi.org/10.11588/data/AUTKBW, heiDATA, V1
Brominated pentannulated dihydrotetraazapentacenes were prepared by gold- or palladium-catalyzed 5-endo-dig cyclization of TIPS-ethynylated dihydrotetraazaacenes (TIPS = triisopropylsilyl). Post-functionalization was demonstrated by Sonogashira alkynylation and Rosenmund-von Brau...
Azaarenes: 13 Rings in a Row by Cyclopentannulation [data]
Feb 6, 2023 - Bunz Group
Maier, Steffen, 2023, "Azaarenes: 13 Rings in a Row by Cyclopentannulation [data]", https://doi.org/10.11588/data/CSP7AW, heiDATA, V1
Cyclopentannulation was explored as a strategy to access large, stable azaarenes. Buchwald-Hartwig coupling of previously reported di- and tetrabrominated cyclopentannulated N,N'-dihydrotetraazapentacenes furnished stable azaarenes with up to 13 six-membered rings in a row and a...
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