Unveiling the atomistic and electronic structure of NiII–NO adduct in a MOF-based catalyst by EPR spectroscopy and quantum chemical modelling

<p><strong>Description of the dataset: </strong></p> <ul> <li><strong>Data type</strong>: Experimental spectroscopic measurements, computer simulation and analysis</li> <li>Files are with filename extensions: <strong>DSC</strong>, <strong>DAT</strong>, <strong>m</strong>, <strong>txt</strong></li> <li>Information on <strong>origin of the data</strong>:</li> </ul> <ul> <li>EPR spectroscopic measurements with filename extensions <strong>DSC</strong>, <strong>DTA.</strong></li> <li>EPR spectroscopic simulation and analyses with filename extension <strong>m</strong>.</li> <li>EPR spectra are exported as <strong>txt</strong> files in ASCII format.</li> </ul> <ul> <li>X-band CW-EPR spectroscopic measurements were generated by EMX spectrometer equipped with SHQ cavity produced by Bruker.</li> <li><strong>If the dataset includes multiple files that relate to each other:</strong> <ul> <li>Files in <strong>PARACAT_WP4_20230706_01_CW_Xband </strong>folder includes X-band CW-EPR spectroscopic measurements; original data are in DTA/DSC and txt formats.</li> <li>Files in <strong>PARACAT_WP4_20230706_02_HYSCORE </strong>and <strong>PARACAT_WP4_20230706_03_ENDOR </strong>folders include X-band HYSCORE and ENDOR data; original data are in DTA/DSC and txt formats.</li> <li>Files in <strong>PARACAT_WP4_20230706_ 04_MATLAB</strong> and<strong> PARACAT_WP4_20230706_ 05_Modelling</strong> &nbsp;folders include matlab and computer simulations/analyses of the EPR measurements; data are in m and txt formats.</li> <li>File <strong>PARACAT_WP4_20230706_ 06_Origin</strong> include origin plotted data</li> </ul> </li> </ul> <p>&nbsp;</p> <ul> <li><strong>Information on</strong>: <ul> <li>specialized abbreviations: <strong>MFU&ndash; </strong>MFU-4l:NO₂ MOF material</li> <li>NiNO &ndash; NO adsorbed MFU-4l:NO₂ MOF</li> <li>@10K &ndash; measured at 10 K</li> <li>definitions of variables: <strong>Magnetic field, Temperature.</strong></li> <li>units of measurement: <strong>Gauss (G), K, degree (&deg;), milliTesla (mT)</strong>.</li> </ul> </li> </ul>