Organic Carbonate Solvents (OCSs) have seen a wide breadth of research and application in the Energy and Green Chemistry Sectors. Due to their large dipole moments, and favorable physical features ethylene, propylene, and dimethyl carbonates are commonly used in Lithium-Ion technology across the globe. New research into the effect of tail functionalization, as in the case of glycerol carbonate (GC), on the solvation properties of (OCSs) and their specific interactions with different ions is crucial in the search for environmentally responsible and efficient electrolyte liquids. Glycerol Carbonate in particular has seen interest for two primary reasons. It has seen attention in the green chemistry field as an alternative solvent to less environmentally friendly OSCs, due in part to it sources being byproducts of other green processes. It is also an interesting case study due to its asymmetrical nature with two methods of interacting with oppositely charged ions in solution. This research utilizes ab initio simulations to show the preferred binding characteristics of GC with two anion fluoride and chloride as well as its influence on the formation of either solvent separated or contact ion pairs in solution. This study also shows the importance of the inclusion of quantum effects in modeling the behavior of the OSCs in the bulk and salted systems.

Specific ion effects in asymmetrical organic solvents

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.