Enlightenment into physicochemical properties of tetrabutylammonium bromide-based binary Deep Eutectic Solvent: An experimental and computational validation
Abstract
Deep
eutectic
solvents
(DESs)
rapidly
evolve
as
a
prominent
class
of
in
various
applications
they
possess
melting
points
lower
than
their
pure
components.
The
demand
for
DESs
is
increasing
enormously,
so
there
need
novel
with
upgraded
versions.
For
this,
one
needs
to
acquire
better
knowledge
by
understanding
structure
and
properties.
In
this
study,
the
physicochemical
properties
prepared
DES
based
on
tetrabutylammonium
bromide
(TBAB)
employed
hydrogen
bond
acceptor
(HBA)
itaconic
acid
(IA)
donor
(HBD)
molar
ratio
1:1
have
been
investigated.
successful
synthesis
TBAB:
IA
was
confirmed
through
characterization
methods,
including
FT-IR
spectroscopy,
1H-NMR
TGA
analysis.
Various
properties,
namely
density
(p),
ionic
conductivity
(k),
dynamic
viscosity
(η),
surface
tension
(γ),
refractive
index
(nD),
pH
IA-based
at
barometric
pressure
temperatures
set
order
from
293.15
K
353.15
an
interval
10
examined.
With
increase
temperature,
noticeable
alterations
observed.
Furthermore,
computational
simulation
approach
validate
reveal
interaction
involved
using
GaussView
5.0.9
package
geometry
optimization
DFT-based
B3LYP/6-31G
method
calculate
HOMO/LUMO
energy,
HOMO-LUMO
energy
gap
(ΔE),
dipole
moment
(μ),
structural
parameters
like
global
hardness
softness
(S),
electronegativity
(χ),
electrophilicity
(w).
obtained
existence
non-bonded
interactions.
total
(T.
E.)
evaluated
involvement
molecular
orbitals,
while
synergism
electrophilic
nucleophilic
sites
between
HBA
HBD
assessed
electrostatic
potential
(MEP).
Research Square (Research Square), Journal Year: 2024, Volume and Issue: unknown
Published: Nov. 11, 2024
Language: Английский
