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Room-temperature ionic liquids (RTILs) constitute a fine-tunable class ofcompounds. Morpholinium-based cations are new to the field. They are promisingcandidates for electrochemistry, micellization and catalytic applications. Weinvestigate halogenation (fluorination and chlorination) of theN-ethyl-N-methylmorpholinium cation from thermodynamics perspective. We findthat substitutional fluorination is much more energetically favorable thansubstitutional chlorination, although the latter is also a permitted process.Although all halogenation at different locations are possible, they are notequally favorable. Furthermore, the trends are not identical in the case offluorination and chlorination. We link the thermodynamic observables toelectron density distribution within the investigated cation. The reportedinsights are based on the coupled-cluster technique, which is a highly accurateand reliable electron-correlation method. Novel derivatives of themorpholinium-based RTILs are discussed, motivating further efforts in syntheticchemistry.

Are Fluorination and Chlorination of the Morpholinium-Based Ionic Liquids Favorable?