Solvate Structures and Computational/Spectroscopic Characterization of LiCF₃SO₃ Electrolytes

An extensive correlation study has been conducted utilizing known LiCF3SO3 solvate crystal structures having specific modes of CF3SO3–···Li+ ion coordination and the corresponding anion Raman vibrational band positions to delineate the assignments of specific vibrational bands to these ion coordination modes. To facilitate this study, three new crystalline solvate structures(12C4)2:LiCF3SO3, (BN)1:LiCF3SO3, and (MA)1:LiCF3SO3 with 12-crown-4 (12C4), butyronitrile (BN) and methyl acetate (MA)have been determined. The trifluoromethanesulfonate or “triflate” anion is an excellent probe for exploring electrolyte interactions since two separate Raman bands may be used for the evaluation and the anion exhibits a wide range of coordination modes in electrolytes with varying solvents.