Structural Features of Statistically Significant Complexes Formed in the 0.5 mol/kg LiDFOB SL/DMC System

Determining the oxidation potential of lithium-ion battery electrolytes using theoretical methods will significantly speed up and simplify the process of creating a new generation of high-voltage batteries. However, resolving this issue is impossible without investigation of the structure of solvation complexes formed in electrolyte solutions. In the present study, the oxidation potential of the electrochemical system 0.5 m LiDFOB in a sulfolane/dimethyl carbonate mixture (1/1 wt) has been assessed using a quantum chemistry method. Molecular dynamics simulations have been carried out, and the composition and structural features of the statistically significant complex {Li+(DFOB–)2–}(DMC)1(SL)1 have been assessed.