Solid state NMR and DFT study of polymer electrolyte poly(ethylene oxide)/LiCF 3SO 3

Abstract

Abstact Solid-state 13 C and 1 H NMR spectra of poly(ethylene oxide) (PEO)/LiCF 3 SO 3 polymer electrolyte and quantum-chemical DFT calculations of 13 C and 1 H NMR chemical shifts on a diglyme/LiCF 3 SO 3 model complex show a higher shielding of PEO (and diglyme) carbons and lower shielding of PEO (and diglyme) protons in the complex with LiCF 3 SO 3 , in comparison with neat PEO (diglyme). Both 13 C and 1 H chemical shifts are the same for PEO in amorphous and crystalline phases of PEO/LiCF 3 SO 3 polymer electrolyte, showing essentially the same local structure in both phases. The effective distance between the LiCF 3 SO 3 carbon and its nearest PEO protons in the PEO/LiCF 3 SO 3 complex, determined from the Lee-Goldburg cross-polarization 1 H→ 13 C dynamics, is in accord with the X-ray crystal structure.