17O-EPR determination of the structure and dynamics of copper single-metal sites in zeolites

• Main Authors: Bruzzese, Paolo, Salvadori, Enrico, Jäger, Stefan, Hartmann, Martin, Civalleri, Bartolomeo, Pöppl, Andreas, Chiesa, Mario
• Format: Dataset
• Language: English
• Published: Zenodo 2021
• Subjects: 17O, EPR, DFT, Zeolites, Cu; Orca
• Online Access: https://dx.doi.org/10.5281/zenodo.4953845; https://zenodo.org/record/4953845

Description of the dataset: Data type : Experimental spectroscopic measurements, computer simulation and analysis Files are with filename extensions: DSC , DAT , spc , par , m , f34 , xyz , out , in Information on origin of the data : EPR spectroscopic measurements with filename extensions DSC , DTA , spc and par. EPR spectroscopic simulation and analyses with filename extension m . Periodic DFT computations with(out) filename extensions out and f34 in ASCII format. Molecular cluster DFT computations with filename extensions in and out in ASCII format. Geometry information of cluster models is stored in xyz 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. If t Files in PARACAT_WP3_20210625_01_CW folder includes X-band CW-EPR spectroscopic measurements; original data are in DTA/DSC and spc/par formats. Files in PARACAT_WP3_20210625_02_HYSCORE folder includes HYSCORE spectroscopic measurements; original data are in DTA/DSC formats. Files in PARACAT_WP3_20210625_03_ESE folder includes ESE spectroscopic measurements; original data are in DTA/DSC formats. Files in PARACAT_WP3_20210625_04_ENDOR folder includes ENDOR spectroscopic measurements; original data are in DTA/DSC formats. Files in PARACAT_WP3_20210625_05_MATLAB folder includes computer simulations/analyses of the EPR measurements; data are in m formats. Files in PARACAT_WP3_20210625_06_DFT folder includes periodic and cluster DFT computation inputs, outputs and geometries in ASCII format. Information on : specialized abbreviations: EPR – Electron Paramagnetic Resonance, CW – Continuous Wave EPR, ESE – Electron Spin Echo detected EPR, HYSCORE – HYperfine Sublevel CORrelation spectroscopy, ENDOR – Electron Nuclear DOuble Resonance spectroscopy, DFT – Density Functional Theory, CHA – Chabazite, zeolite topology. definitions of variables: Magnetic field, Temperature. units of measurement: Gauss (G), K, degree (°), milliTesla (mT) . abbreviations: 6MR, 8MR are the Cu docking sites; 2Al-3NN , 2Al-2NN , 1Al are the different aluminium distributions analysed; 1w , 2w , 3w, 4w indicates the number of water ligands considered in the models; eq and ax indicates equatorial and axial ligands. Periodic DFT computations with filename extension .f34 include structural/symmetry information of optimized structure. Molecular cluster DFT computations with filename extension .in / .out / .xyz are inputs, outputs, and structure of cluster models. : 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/