摘要 : 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 unde... 展开 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 carbonatenanopowder 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 sigma-C-H bonds in the alpha-positions to the carbonyl group. 收起