A combination of FTIR and DFT methods to study the structure and interaction properties of TSILs and DMSO mixtures

摘要: Abstract In most practical applications, ionic liquids (ILs) are used in mixtures with molecular solvents to reduce the high viscosity of neat ILs, which greatly hinder handling and various transport processes. Knowledge structure interaction properties ILs–co-solvent is necessary as they represent basis for biological chemical process. this work, three task-specific (TSILs) dimethylsulfoxide (DMSO) binary were studied by applying Fourier transform infrared spectroscopy (FTIR) density functional theory (DFT) methods. The C–D systematic stretching vibrational region DMSO‑d6 was closely examined. found form a relatively stable hydrogen-bonding complex mixtures. weak strength hydrogen-bonds between TSILs closed shell electrostatic dominant interactions. With help excess quantum calculations, number species identified, namely, ion cluster–DMSO‑d6, pair–DMSO‑d6, cation–DMSO‑d6, self-association dimer. At x(DMSO‑d6) > 0.9, mainly exist individual cations anions. 0.8 > x(DMSO‑d6) > 0.7, pairs. When x(DMSO‑d6)