Understanding the interactions between the bis(trifluoromethylsulfonyl)imide anion and absorbed CO2 using X-ray diffraction analysis of a soft crystal surrogate

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<jats:title>Abstract</jats:title><jats:p>The selective carbon dioxide (CO<jats:sub>2</jats:sub>) absorption properties of ionic liquids (ILs) are highly pertinent to the development of methods to capture CO<jats:sub>2</jats:sub>. Although it has been reported that fluorinated components give ILs enhanced CO<jats:sub>2</jats:sub> solubilities, it has been challenging to gain a deep understanding of the interactions occurring between ILs and CO<jats:sub>2</jats:sub>. In this investigation, we have utilized the soft crystalline material [Cu(NTf<jats:sub>2</jats:sub>)<jats:sub>2</jats:sub>(bpp)<jats:sub>2</jats:sub>] (NTf<jats:sub>2</jats:sub><jats:sup>‒</jats:sup> = bis(trifluoromethylsulfonyl)imide, bpp = 1,3-bis-(4-pyridyl)propane) as a surrogate for single-crystal X-ray diffraction analysis to visualize interactions occurring between CO<jats:sub>2</jats:sub> and NTf<jats:sub>2</jats:sub><jats:sup>‒</jats:sup>, the fluorinated IL component that is responsible for high CO<jats:sub>2</jats:sub> solubility. Analysis of the structure of a CO<jats:sub>2</jats:sub>-loaded crystal reveals that CO<jats:sub>2</jats:sub> interacts with both fluorine and oxygen atoms of NTf<jats:sub>2</jats:sub><jats:sup>‒</jats:sup> anions in a <jats:italic>trans</jats:italic> rather than <jats:italic>cis</jats:italic> conformation about the S–N bond. Theoretical analysis of the structure of the CO<jats:sub>2</jats:sub>-loaded crystal indicates that dispersion and electrostatic interactions exist between CO<jats:sub>2</jats:sub> and the framework. The overall results provide important insight into understanding and improving the CO<jats:sub>2</jats:sub> absorption properties of ILs.</jats:p>

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