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.
A manifestation of
hydrogen bonding between the dication and anions
attributed to their relative position of the anions around the cation
can influence both the conformational equilibrium and the physical
properties of ionic liquids. With this view, we studied the electronic
structure and normal frequencies using density functional theory calculations
to analyze the hydrogen-bonding interactions in dicationic ionic liquids.
The conformers are distinguished based on the hydrogen-bonding sites
of the cation and anion. The weak hydrogen bonding between the dication
and anions in dication ionic liquids can lead to greater conformational
equilibrium compared to the monocation system. Consequences of these
interactions for the vibrational spectrum are analyzed to provide
an insight into the conformational equilibrium in dicationic ionic
liquids at the molecular level.
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