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Ionic Association in CH₃-(CH₂-CF₂) _n -CH₃(PVDF)-Li⁺-(CF₃SO₂)₂N^- for n = 1, 4: A Computational Approach.

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.

SUBMITTER: Daniel M

PROVIDER: S-EPMC8892668 | biostudies-literature | 2022 Mar

REPOSITORIES: biostudies-literature

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Ionic Association in CH3-(CH2-CF2) n -CH3(PVDF)-Li+-(CF3SO2)2N- for n = 1, 4: A Computational Approach.

Daniel Mathew M Duggan Susan G SG Seol Kyung K McManus Gregory J GJ Dhumal Nilesh R NR

ACS omega 20220215 8

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 ...[more]

PMID: 35252702

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