Solid state NMR and DFT study of polymer electrolyte poly(ethylene oxide)/LiCF3SO3

Abstact state 13C and 1H NMR spectra of poly(ethylene oxide) (PEO)/LiCF3SO3 polymer electrolyte and quantum-chemical DFT calculations of 13C and 1H NMR chemical shifts on a diglyme/LiCF3SO3 model complex show a higher shielding of PEO (and diglyme) carbons and lower shielding of PEO (and diglyme) protons in the complex with LiCF3SO3, in comparison with neat PEO (diglyme). Both 13C and 1H chemical shifts are the same for PEO in amorphous and crystalline phases of PEO/LiCF3SO3 polymer electrolyte, showing essentially the same local structure in both phases. The effective distance between the LiCF3SO3 carbon and its nearest PEO protons in the PEO/LiCF3SO3 complex, determined from the Lee-Goldburg cross-polarization 1H→13C dynamics, is in accord with the X-ray crystal structure.