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

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.