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Dataset results
7 results for “Halogen bonds”
Calix[6]arenes with halogen bond donor groups as selective and efficient anion transporters
<p>Dataset for the publication: <strong>Calix[6]arenes with halogen bond donor groups as selective and efficient anion transporters</strong> by A. Singh, A. Torres-Huerta, T. Vanderlinden, N. Renier, L. Martínez-Crespo, N. Tumanov, J. Wouters, K. Bartik, I. Jabin, H. Valkenier, <em>Chem. Commun.</em> <strong>2022</strong>, doi:10.1039/D2CC008472E,</p> <p>containing:</p> <ul> <li>A file with the structures of compounds <strong>1</strong>-<strong>5</strong> (PDF)</li> <li>NMR spectra for the characterisation of compounds <strong>1a</strong>, <strong>1b</strong>, <strong>1c</strong>, <strong>2</strong>, and <strong>3</strong> (Mestrenova files)</li> <li>NMR spectra for the titration experiments with compounds <strong>1</strong><strong>-5</strong> in different solvents (Mestrenova files)</li> <li>Concentrations of Host and Guests in the various titration experiments (Excel file)</li> <li>Transport data in the lucigenin assay (Excel file)</li> <li>Transport data in the HPTS assay (Excel file)</li> </ul> <p> </p> <p> </p> <div> </div>
Data for The role of halogens in Au-S bond cleavage for energy-differentiated catalysis at the single-bond limit
<p>The source data for figures in <strong>The role of halogens in Au-S bond cleavage for energy-differentiated catalysis at the single-bond limit </strong></p>
Halogen-Bond-Based Organocatalysis Unveiled: Computational Design and Mechanistic Insights
<p>Please find the supporting information for the "Halogen-Bond-Based Organocatalysis Unveiled: Computational Design and Mechanistic Insights into Electronically Activated Donor Systems" paper here.</p><p> </p><p>Halogen-Bond-Based Organocatalysis Unveiled: Computational Design and Mechanistic Insights</p><p>Nika Melnyk, 1 Marianne Rica Garcia 1 and Cristina Trujillo 1,2</p><p>1Trinity Biomedical Sciences Institute, School of Chemistry, The University of Dublin, Trinity College, D02 R590 Dublin 2, Ireland</p><p>2Department of Chemistry, University of Manchester, Oxford Road, Manchester, M139PL</p><p>Email: cristina.trujillodelvalle@manchester.ac.uk</p><p> </p><p> </p>
Computational Strategies for Designing Bidentate Hypervalent Iodine Catalysts in Halogen Bond-Mediated Organocatalysis
<p>Computational Strategies for Designing Bidentate Hypervalent Iodine Catalysts in Halogen Bond-Mediated Organocatalysis</p> <p>Email: cristina.trujillodelvalle@manchester.ac.uk</p> <p> </p> <p>Please find the supporting information for the "Computational Strategies for Designing Bidentate Hypervalent Iodine Catalysts in Halogen Bond-Mediated Organocatalysis" paper here.</p>
Dynamic Covalent Michael Acceptors to Penetrate Cells: Thiol-Mediated Uptake with Tetrel-Centered Exchange Cascades, Assisted by Halogen-Bonding Switche
<p>Original data</p> <p>1. Synthesis and Characterization</p> <p>Compounds <strong>7</strong>, <strong>9</strong>, <strong>10</strong>, <strong>11</strong>, <strong>13</strong>, <strong>14</strong>, <strong>16</strong>, <strong>33</strong>, <strong>34</strong>, <strong>36</strong></p> <ul> <li>Lab Book Page; <sup>1</sup>H and <sup>13</sup>C NMR; IR; HRMS</li> </ul> <p>Compound <strong>10 </strong>Stability Test</p> <ul> <li>Lab Book Page</li> <li>UV-Vis Absorption Spectra of <strong>10</strong> and <strong>41</strong> in PBS</li> <li>UV- Vis Absorption Spectra of <strong>10</strong> in Buffer After 72 h</li> <li>Kinetics 10 h in PBS; and in AMPSO Buffer</li> </ul> <p>Compound <strong>22</strong></p> <ul> <li>Lab Book Page</li> </ul> <p>Compounds <strong>47</strong>, <strong>48</strong>, <strong>53</strong>, <strong>55</strong>, <strong>56</strong></p> <ul> <li>Lab Book Pages; <sup>1</sup>H and <sup>13</sup>C NMR; IR</li> </ul> <p>2. Automated High-Content High-Throughput Screening</p> <ul> <li>Lab Book Pages and Data</li> </ul> <p>2.1. Inhibitor Screening with OPS Reporter</p> <p>2.2. Cellular Uptake of MAC Reporters</p> <p>2.3. Inhibitor Screening with MAC and CTO Reporters</p> <p>3. Protein Uptake</p> <p>3.1. Preparation and Cellular Uptake of Streptavidin Complexes</p> <ul> <li>Lab Book Page and Data</li> </ul>
DFT-predicted equilibrium structures of Ir(III) complexes for halogen bond-assisted chemo-sensors
<p>Fully relaxed equilibrium structures of <strong>IrF-XB</strong> (without chloride anion coordinated by halogen bonding) as well as <strong>IrF-XBCl</strong> (with chloride anion coordinated by halogen bonding), <strong>IrF-XBBr</strong>, <strong>IrF-XB-Acetate</strong> and <strong>(IrF-XB)2-Acetate</strong> as predicted at the DFT level of theory (B3LYP/def2-SVP) including D3BJ dispersion correction and implicit solvent effects (acetonitrile). All investigated Ir(III)-based molecular sensors were optimized in singlet and triplet multiplicity in order to (subsequently) evaluate the Franck-Condon photophysics as well as the properties of the emissive triplet state. The multiplicity is indicated in the filename.</p>
Halogen-Bond-Based Organocatalysis Unveiled: Computational Design and Mechanistic Insights
<p>Please find the supporting information for the "Halogen-Bond-Based Organocatalysis Unveiled: Computational Design and Mechanistic Insights into Electronically Activated Donor Systems" paper here.</p> <p> </p> <p>Halogen-Bond-Based Organocatalysis Unveiled: Computational Design and Mechanistic Insights</p> <p>Nika Melnyk, <sup>1</sup> Marianne Rica Garcia <sup>1</sup> and Cristina Trujillo <sup>1,2</sup></p> <p><sup>1</sup>Trinity Biomedical Sciences Institute, School of Chemistry, The University of Dublin, Trinity College, D02 R590 Dublin 2, Ireland</p> <p><sup>2</sup>Department of Chemistry, University of Manchester, Oxford Road, Manchester, M139PL</p> <p>Email: cristina.trujillodelvalle@manchester.ac.uk</p> <p> </p> <p> </p> <p> </p>
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