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8 results for “diels-alder”
Regiochemical Effects for the Mechanochemical Activation of 9-π-Extended Anthracene-Maleimide Diels-Alder Adducts
<p>Primary data used in the manuscript (NMR, MS, UV-vis, GPC) sorted after compound number according to the manuscript:</p> <ul> <li>CoGEF simulations in the ZIP file "CoGEF simulations"</li> <li>GPC elugrams after sonication in the ZIP file "GPC after sonication"</li> <li>Characterization after synthesis (NMR, MS, GPC) in the ZIP file "synthesis"</li> <li>UV-vis absoprtion spectra over the course of the sonication experiments in the ZIP file "UV-vis after sonication"</li> <li>UV-vis absoprtion spectra of the small control compounds for determination of molar absorptivities in the ZIP file "UV-vis for molar absorptivities"</li> </ul>
Room Temperature Self-Healing in Soft Pneumatic Robotics: Autonomous Self-Healing in a Diels-Alder Polymer Network
<p>Healable soft robotic systems have been developed by constructing flexible membranes out of Diels?Alder (DA) polymer networks. In these components, relatively large amounts of damage, on the centimeter scale, can be healed, provided that the temperature is increased to 80?90 ?C. This article presents a new DA polymer network that can heal at room temperature through a smart design of the network that increases the molecular mobility in the material. This new material is used to develop the first healable soft robotic prototype that can autonomously recover from severe, realistic damage. The soft pneumatic hand can recover from various types of injuries, including being cut completely in half, without the need for a temperature increase. After healing, the performance of the soft robotic prototype is recovered.</p>
A Counterion-Directed Approach to the Diels-Alder Paradigm: Cascade Synthesis of Tricyclic Fused Cyclopropanes
<p>An approach to the intramolecular Diels–Alder reaction has led to a cascade synthesis of complex carbocycles composed of three fused rings and up to five stereocenters with complete stereocontrol. Computational analysis reveals that the reaction proceeds by a Michael/Michael/cyclopropanation/epimerization cascade in which size and coordination of the counterion is key.</p> <p>This date set contains DFT optimised structures as described in the title paper. </p>
Diels-Alder reactions dataset
<p>This is the dataset used for training the PhysNet model in "Reactive Atomistic Simulations of Diels-Alder Reactions: the Importance of Molecular Rotations". It contains energies, forces and dipole moments calculated at the M06-2X/6-31G* level of theory for structures of all 378 possible "amon" [1] structures of 2,3-dibromo-1,3-butadiene (DBB) and maleic anhydride (MA) at multiple geometries sampled by running Langevin dynamics at 1000 K at the PM7 level of theory. Additional geometries were generated by adaptive sampling [2,3]. In total, the dataset contains 224483 data points.</p> <p>For more details, see https://arxiv.org/abs/1906.07455.</p> <p>[1] Huang, B. and von Lilienfeld O. A., arXiv:1707.04146 (2017)<br> [2] Behler, J., Phys. Condens. Matter 26, 183001 (2014)<br> [3] Behler, J., Int. J. Quantum Chem. 115, 1032 (2015) </p>
Peroxidase-induced C-N Bond Formation via Nitroso Ene and Diels-Alder Reactions
<p>We herein provide the raw data that form the basis of the manuscript "Peroxidase-induced C-N Bond Formation via Nitroso Ene and Diels-Alder Reactions". Please find the abstract below:</p> <p>The formation of new carbon-nitrogen bonds is indisputably one of the most important tasks in synthetic organic chemistry. Here, nitroso compounds offer a highly interesting reactivity that complements traditional amination strategies, allowing for the introduction of nitrogen functionalities via ene-type reactions or Diels-Alder cycloadditions. In this study, we highlight the potential of horseradish peroxidase as biological mediator for the generation of reactive nitroso species under environmentally benign conditions. Exploiting a non-natural peroxidase reactivity, in combination with glucose oxidase as oxygen-activating biocatalyst, aerobic activation of a broad range of <em>N</em>-hydroxycarbamates and hydroxamic acids is achieved. Thus both intra- and intermolecular nitroso-ene as well as nitroso-Diels-Alder reactions are performed with high efficiency. Relying on a commercial and robust enzyme system, the aqueous catalyst solution can be recycled over numerous reaction cycles without significant loss of activity. Overall, this green and scalable C-N bond-forming strategy enables the production of allylic amides and various <em>N</em>-heterocyclic building blocks utilizing only air and glucose as sacrificial reagents.</p>
Datasets and images of publication: Self-healing and high interfacial strength in multi-material soft pneumatic robots via reversible Diels-Alder bonds
<p>Data and Figures of the publication:</p> <p>Terryn, S.; Roels, E.; Brancart, J.; Assche, G.V.; Vanderborght, B. Self-Healing and High Interfacial Strength in Multi-Material Soft Pneumatic Robots via Reversible Diels–Alder Bonds. <em>Actuators</em> <strong>2020</strong>, <em>9</em>, 34.</p>
Acceleration of Diels-Alder reactions by mechanical distortion
<p>Challenges in quantifying how force affects bond formation have hindered the widespread adoption of mechanochemistry. Here, parallel tip-based methods are used to determine reaction rates, activation energies, and activation volumes of force-accelerated [4+2] Diels-Alder cycloadditions between surface-immobilized anthracene and four dienophiles that differ in electronic and steric demand. The rate dependences on pressure are unexpectedly strong, and significant differences are observed between the dienophiles. Multiscale modeling demonstrates that, in proximity to a surface, mechanochemical trajectories ensue that are distinct from those observed solvothermally or under hydrostatic pressure. These results provide a framework for anticipating how experimental geometry, molecular confinement, and directed force contribute to mechanochemical kinetics.</p>
Acceleration of Diels-Alder reactions by mechanical distortion
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