FT-IR and Raman study of lithium salts solutions in diethylsulfoxide

Experimental and computational studies on the solvation of lithium tetrafluorobrate in dimethyl sulfoxide

“…In addition, the possibility cannot be ruled out that there may be a strong interaction between the lithium ion and the self-associated DMSO molecules. 37 We carried out a calculation for the DMSO-Cl interactions, and verified the cited result. However, since the difference in energy ( 46.4 kJ mol 1 ) between Li(DMSO) 4 C and [Li(DMSO) 4 (DMSO) 1 ] C is larger than that ( 31.2 kJ mol 1 ) between the monomer and the DMSO dimer with the lowest energy, the second solvation shell can be easily formed, which breaks down the associated DMSO molecules.…”

“…However, since the difference in energy ( 46.4 kJ mol 1 ) between Li(DMSO) 4 C and [Li(DMSO) 4 (DMSO) 1 ] C is larger than that ( 31.2 kJ mol 1 ) between the monomer and the DMSO dimer with the lowest energy, the second solvation shell can be easily formed, which breaks down the associated DMSO molecules. 37 In summary, if we consider DMSO dimers as the model of real DMSO systems, the direction of the shift can be correctly predicted by all the three types of interactions mentioned above. the interaction between BF 4 and hydrogen atoms of CH 3 group of DMSO, also affects the C-H stretching mode.…”

“…16 Improvement of the interaction model should result in better agreement between the theoretical and experimental results. 37 On the contrary, NO 3 , ClO 4 and BF 4 anions are located mainly outside the pre-existing cluster, destructurizing the association of DMSO. Anion solvation, i.e.…”

Mapping Li+ Concentration and Transport via In Situ Confocal Raman Microscopy

“…Here, we exploit the vibrational signatures of closely associated solvent molecules to determine the local lithium ion concentration. Simulations have predicted the solvation of lithium ions by carbonate-based solvents to be primarily due to interaction with the carbonyl oxygen. , This interaction is responsible for shifts in certain vibrational modes of various solvents and has been reported in experiments with lithium ion electrolytes, − and similar effects have been observed in other mixed solvent and solvent/solute systems. , Here, we have used the concentration-dependent sideband intensity of the O–C–O vibrational mode of DMC to quantify the local lithium ion concentration. Figure demonstrates the linear relationship between LiClO 4 concentration and the fraction of intensity in the sideband.…”

Experimental and Theoretical Studies on the Solvation of Potassium and Chlorine Ions in Aqueous Dimethylsulfoxide Solutions

“…При использовании апротонных органических растворителей (ацетонитрил, диметилсульфоксид (ДМСО), диметилформамид) структура воды изменяется вследствие образования цепочечных и циклических ассоциатов вода-ДМСО разного размера. Для исследования состояния и свойств подобных растворов применяются как экспериментальные, так и теоретические методы (квантово-химические расчеты) [ 6,7 ]. В этой работе представлены результаты экспериментальных и теоретических исследований особенностей сольватационных процессов в системе KCl-вода-ДМСО.…”