A quantum-chemical study on the boron centers in nonaqueous electrolyte solutions and polymer electrolytes

Quantum-chemical calculations were performed to study the effect of Lewis acid centers introduced to liquid or polymer electrolytes as boric acid esters. Particular attention has been paid to the modeling of solvent effects on ion–ion and anion-acid center interactions. Calculated complexation energies for lithium salts and polymerizable boric acid esters with diols in different solvents were analyzed and related to available conductivity data.

Research highlights▶ We modeled quantum-chemically boron acid centers in liquid and polymer electrolytes. ▶ Solvent effects on ion complexation were investigated. ▶ Complexation energies are related to experimental conductivites. ▶ Boron atoms act as anion-complexing sites.