Ionic Association in CH3-(CH2-CF2) n -CH3(PVDF)-Li+-(CF3SO2)2N- for n = 1, 4: A Computational Approach.
ACS Omega
; 7(8): 7116-7124, 2022 Mar 01.
Article
em En
| MEDLINE
| ID: mdl-35252702
ABSTRACT
The ionic conductivity of solid polymer electrolytes is governed by the ionic association caused by the polymer···Li+ and the anion···Li+ interactions. We performed the density functional calculation to analyze the molecular interactions in the CH3-(CH2-CF2) n -CH3-Li+-(CF3SO2)2N- for n = 1,4 systems. The gauche conformation is predicted in the lowest energy conformer of pure polymer except for n = 1. The lithium coordination number with the polymer is changed from 3 to 2 in the presence of anion for n = 2, 4 systems. The consequences of the Li+ ion and Li+-(CF3SO2)2N- to the vibrational spectrum are studied to understand the ionic association at the molecular level.
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1
Base de dados:
MEDLINE
Tipo de estudo:
Risk_factors_studies
Idioma:
En
Revista:
ACS Omega
Ano de publicação:
2022
Tipo de documento:
Article
País de afiliação:
Estados Unidos