Dataset for Revealing Carbon Capture Chemistry with 17-Oxygen NMR Spectroscopy

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Change log
Berge, Astrid 
Pugh, Suzi 
Short, Marion 
Kaur, Chanjot 
Lu, Ziheng 

This .zip file contains:

  • source data for Figure 2 (.xlxs format). This is a table of the calculated 17-oxygen NMR parameters for a range of different MOF structures. The data is the same as that presented in Table 2. – NMR spectroscopy data (.dx format). Raw solid state NMR spectroscopy data is provided. The raw data is for all of the solid-state NMR work presented in this study. Solution-state NMR spectra of acid-digested MOFs are also provided. – X-ray diffraction data (.csv format). Raw powder X-ray diffraction data for the studied MOFs is provided. – Computationally-derived structure files (.cif and .xyz). Geometry-optimised computational structures are provided for amine-functionalised MOFs (.cif format) and amine-functionalised silicas (.xyz format). See the main manuscript for more details.

Software / Usage instructions
.xlxs files should be opened using a spreadsheet program such as OpenOffice Calc, or Microsoft Excel. .csv files can be edited in text editors, e.g. Notepad, and textEdit. Alternatively spreadsheet programs, e.g. Excel can be used. .cif can be opened with VESTA software. .xyz can be opened with Avogadro software. .dx data can be opened with e.g. Topspin software.
Carbon capture, Metal-organic framework, NMR spectroscopy
MRC (MR/T043024/1)