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Molecular interactions of a representative pyrrolidinium-based ionic liquid 1-butyl-1-methyl-pyrrolidinium bis(triflorosulfonyl)-imide([BMPyrr][TFSI]) with dimethyl sulfoxide(DMSO) and acetonitrile(AN) have been analyzed in this work. Attenuated total reflection Fourier transform infrared spectroscopy(ATR-FTIR) and density functional theory(DFT) calculations are used in the investigation, while excess infrared spectra and two-dimensional correlation spectroscopy are used to explore the data in detail. It has been found that the molecular solvents can interact with TFSI-(mainly with S=O and weakly with S–N–S group). AN interacts feebly with BMPyrr~+ as compared with the strong interaction of DMSO. The strength of the interactions depends on the electron donating ability of the solvent. Upon mixing, hydrogen bonds regarding C-Hs in cation and S–N–S in anion are weakened, while that regarding S=O in anion is strengthened. Among the C-Hs which are connected directly with the N of the cation, C1-H is the main interaction site for both DMSO and AN. This means that C1-H is the most acidic hydrogen in pyrrolidinium cation.
Molecular interactions of a representative pyrrolidinium-based ionic liquid 1-butyl-1-methyl-pyrrolidinium bis (triflorosulfonyl) -imide ([BMPyrr] [TFSI]) with dimethyl sulfoxide (DMSO) and acetonitrile . Attenuated total reflection Fourier transform infrared spectroscopy (ATR-FTIR) and density functional theory (DFT) calculations are used in the investigation, while excess infrared spectra and two-dimensional correlation spectroscopy are used to explore the data in detail. It has been found that the molecular solvents can interact with TFSI- (mainly with S = O and weakly with S-N-S group). AN interacts feebly with BMPyrr + + compared with the strong interaction of DMSO. The strength of the interactions depends on the the Upon mixing, hydrogen bonds regarding C-Hs in cation and S-N-S in anion are weakened, while that regarding S = O in anion is strengthened. Among the C-Hs which are connected directly with the N of t He cation, C1-H is the main interaction site for both DMSO and AN. This means that C1-H is the most acidic hydrogen in pyrrolidinium cation.