Spin density studies of tetrahedral Cu(II) ions doped into porous zeolitic imidazolate frameworks

Description of the dataset:

• Data type: Experimental spectroscopic measurements
• Files are with filename extensions: spc, par, dsc, dta, out, and oof
• Information on origin of the data:
• The X-band continuous wave (CW) EPR spectroscopic measurements were generated by EMX spectrometer equipped with ER 4119 HS Resonator. The raw data extensions: spc and par.
• The Q-band pulsed EPR experiments (Davies and Mims ENDOR) were conducted using a Bruker Elexsys E580 spectrometer with a SuperQ-FT microwave bridge. The raw data extensions: dsc and dta.
• Periodic geometry optimizations were carried out by using the replicated data-parallel version of CRYSTAL17 code within the framework of Density Functional Theory (DFT) exploiting the hybrid B3LYP method. Molecular cluster calculations were carried out with ORCA (v5.0.2) code.

• Folders are classified based on the type of measurement conducted.

• Additional Information :
  • specialized abbreviations: EPR – Electron Paramagnetic Resonance, ZIF – Zeolitic imidazolate frameworks, HYSCORE- Hyperfine sublevel correlation, ENDOR - Electron nuclear double resonance, EDFS - Echo-detected field sweep, ESEEM- electron spin echo envelope modulation, Act - activated.
  • definitions of variables: magnetic field, pulse sequence, microwave power.
  • units of measurement: Gauss (G), milliTesla (mT), nanosecond(ns), microwave power (dB), Kelvin (K), Cu dopant percentage (%).
  • abbreviations on the data filename for pulsed EPR results: Dates, sample name,  sample state, type of experiments (including the pulse delay tau or d1), temperature, number of scan, baseline correction if indicated.