Quantum chemical modeling of the degradation of the polymer matrix and solvent molecules in nanocomposite polymer gel electrolytes

Abstract

Quantum chemical calculations of molecular structures and magnetic shielding constants for H and C nuclei were performed by the density functional method. The structures of the polyester diacrylate degradation products formed under sonication in the presence of TiO₂ or Li₂TiO₃ nanoparticles in the electrolyte polyester diacrylate—LiClO₄—ethylene carbonate—nanopowder were proposed based on agreement of the goodness-of-fit with the experimental NMR spectra of the polymer electrolytes. The surface centers on TiO₂ and Li₂TiO₃ under the ultrasonic energy absorption conditions were concluded to catalyze the unexpected metathesis of σ-C—H bonds in the α-positions to the carbonyl group.