Dataset for the article: From Boom to Bloom: Synthesis of Diazidodifluoromethane, its Stability and Application in the 'Click' Reaction

____________________Dataset for the article: From Boom to Bloom: Synthesis of Diazidodifluoromethane, its Stability and Application in the ‘Click’ Reaction____________________

Last updated: 2026-01-08
DOI: 10.5281/zenodo.18186467

______Contact______
* Petr Slavicek
* petr.slavicek@vscht.cz
* +420 220 44 3687
* ORCID: 0000-0002-5358-5538
* Dept. of Physical Chemistry. Faculty of Chemical Engineering, University of Chemistry and Technology, Prague
* Technicka 5, 166 28, Prague 6, Czech Republic

______Data manager or custodian______
* Josef Filgas
* josef.filgas@vscht.cz
* +420 220 44 5002
* ORCID: 0000-0003-4840-0671
* Dept. of Physical Chemistry. Faculty of Chemical Engineering, University of Chemistry and Technology, Prague
* Technicka 5, 166 28, Prague 6, Czech Republic

______Licence______
* Dataset the article: From Boom to Bloom: Synthesis of Diazidodifluoromethane, its Stability and Application in the ‘Click’ Reaction by Josef Filgas is licensed under CC BY 4.0
* licence information: https://creativecommons.org/licenses/by/4.0/
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______About the dataset______
Diazidodifluoromethane was prepared from dibromodifluoromethane, sodium azide and an alkanethiolate initiator. It represents the first example of a diazidomethane that is stable enough to be used in synthesis. The stability of (poly)azidomethanes was explored with ab initio calculations. This dataset contains the necessary files to reproduce the achieved results in ab initio calculations.

______Methods of data collection______
* Ab initio calculations
All of the calculations were performed using the ORCA 4.2.0 program package. The general input files for each type of performed calculations are a part of the dataset.

______Methods of data processing______
The dataset contains only raw data (input files and geometries), therefore no processing is described.

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______File name structure_____
* In the file named “Cartesian_coordinates.txt”, all of the xyz cartesian coordinates of the used geometries are printed and properly described.
* The other files (containing “input” in their names) are the input file for the ORCA calculations described by the rest of the file name.

______File formats______
* All files are in the .txt format.

______SW necessary to open files______
* All the files in the dataset can be opened with any of the text file reading software, e.g., Notepad.

______Units and abbreviations______
* All the cartesian coordinates are given in the Angstrom units.

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______Dataset structure and List of files______
* Cartesian coordinates of all of the used structures:
    Cartesian_coordinates.txt

* input files for the calculations:
    geometry_optimization_input.txt
    TS_ geometry_optimization_input.txt
    ZOOM-NEB-TS_input.txt
    DLPNO-CCSD-T-gas-phase_calculation_input.txt
    DLPNO-CCSD-T-THF_calculation_input.txt