DOI: 10.5281/zenodo.4953846
title: 17O-EPR determination of the structure and dynamics of copper single-metal sites in zeolites

description: <strong>Description of the dataset: </strong> <strong>Data type</strong>: Experimental spectroscopic measurements, computer simulation and analysis Files are with filename extensions: <strong>DSC</strong>, <strong>DAT</strong>, <strong>spc</strong>, <strong>par</strong>, <strong>m</strong>, <strong>f34</strong>,<strong> xyz</strong>, <strong>out</strong>, <strong>in</strong> Information on <strong>origin of the data</strong>: EPR spectroscopic measurements with filename extensions <strong>DSC</strong>, <strong>DTA</strong>,<strong> spc </strong>and<strong> par.</strong> EPR spectroscopic simulation and analyses with filename extension <strong>m</strong>. Periodic DFT computations with(out) filename extensions <strong>out</strong> and <strong>f34</strong> in ASCII format. Molecular cluster DFT computations with filename extensions <strong>in</strong> and <strong>out</strong> in ASCII format. Geometry information of cluster models is stored in <strong>xyz</strong> files in ASCII format. X-band CW-EPR spectroscopic measurements were generated by EMX spectrometer equipped with SHQ cavity produced by Bruker. Q-band and X-band Pulsed-EPR spectroscopic measurements were generated by ELEXYS 580 EPR spectrophotometer equipped with SHQ cavity and ER035 M NMR gaussmeter produced by Bruker. Periodic DFT computations were generated using distributed parallel version of CRYSTAL17 code. Molecular cluster DFT computations were generated using the ORCA (v4.2.1) code. <strong>If t</strong> Files in <strong>PARACAT_WP3_20210625_01_CW</strong> folder includes X-band CW-EPR spectroscopic measurements; original data are in DTA/DSC and spc/par formats. Files in <strong>PARACAT_WP3_20210625_02_HYSCORE</strong> folder includes HYSCORE spectroscopic measurements; original data are in DTA/DSC formats. Files in <strong>PARACAT_WP3_20210625_03_ESE</strong> folder includes ESE spectroscopic measurements; original data are in DTA/DSC formats. Files in <strong>PARACAT_WP3_20210625_04_ENDOR</strong> folder includes ENDOR spectroscopic measurements; original data are in DTA/DSC formats. Files in <strong>PARACAT_WP3_20210625_05_MATLAB</strong> folder includes computer simulations/analyses of the EPR measurements; data are in m formats. Files in <strong>PARACAT_WP3_20210625_06_DFT </strong>folder includes periodic and cluster DFT computation inputs, outputs and geometries in ASCII format. <strong>Information on</strong>: specialized abbreviations: <strong>EPR</strong> – Electron Paramagnetic Resonance, <strong>CW</strong> – Continuous Wave EPR, <strong>ESE</strong> – Electron Spin Echo detected EPR, <strong>HYSCORE</strong> – HYperfine Sublevel CORrelation spectroscopy, <strong>ENDOR</strong> – Electron Nuclear DOuble Resonance spectroscopy, <strong>DFT </strong>– Density Functional Theory, <strong>CHA </strong>– Chabazite, zeolite topology. definitions of variables: <strong>Magnetic field, Temperature.</strong> units of measurement: <strong>Gauss (G), K, degree (°), milliTesla (mT)</strong>. abbreviations: <strong>6MR, 8MR </strong>are the Cu docking sites; <strong>2Al-3NN</strong>, <strong>2Al-2NN</strong>, <strong>1Al</strong> are the different aluminium distributions analysed; <strong>1w</strong>, <strong>2w</strong>, <strong>3w, 4w</strong> indicates the number of water ligands considered in the models; <strong>eq</strong> and <strong>ax</strong> indicates equatorial and axial ligands. Periodic DFT computations with filename extension <strong>.f34</strong> include structural/symmetry information of optimized structure. Molecular cluster DFT computations with filename extension <strong>.in</strong>/<strong>.out</strong>/<strong>.xyz</strong> are inputs, outputs, and structure of cluster models.
description: Periodic DFT output files (.out) and molecular cluster geometry information (.xyz) data can be also visualized with Moldraw. The software is freely available at the link https://www.moldraw.unito.it/userfiles/download_vero.htm. Files with extension .m are Matlab input files. Matlab license can be acquired at the link https://it.mathworks.com/downloads/web_downloads/