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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 CH 3 -(CH 2 -CF 2 ) n -CH 3 -Li + -(CF 3 SO 2 ) 2 N - 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 + -(CF 3 SO 2 ) 2 N - to the vibrational spectrum are studied to understand the ionic association at the molecular level., Competing Interests: The authors declare no competing financial interest., (© 2022 The Authors. Published by American Chemical Society.)