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

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journal contribution
posted on 2022-02-15, 23:02 authored by Mathew Daniel, Susan G. Duggan, Kyung Seol, Gregory J. McManus, Nilesh R. Dhumal
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.