Abstract
Azoles
are
widely
used
as
bioactive
substances,
herbicides,
catalysts,
corrosion
inhibitors,
polymeric
compositors,
organometallic
ligands,
and
optical
elements’
components.
The
interaction
with
water
plays
a
crucial
role
in
many
applications
of
azoles.
objective
this
study
is
to
observe
the
molecular
structural
transformations
1,2‐
1,3‐diazoles’,
1,2,3‐
1,2,4‐triazoles’
complexes
molecules.
We
have
selected
most
valuable
for
application
theoretical
interest
azoles
different
structures,
which
allowed
us
consider
basic
features
their
aqueous
complexes.
IR
method
allowing
fix
intermediates
solid
phase.
also
employed
hybrid
B3LYP
functional
DFT
GD3BJ
dispersion
correction.
At
cluster
formation,
hydrogen
atom
transfer
arises,
providing
labile
spatial
arrangement
system.
formation
azoles’
hydronium
ion
having
relatively
low
binding
energy
allows
reshaping
complexes’
structure
at
cluster‐to‐cluster
transition.
complex
accompanied
by
participation
both
azole
atoms.
This
provides
mobile
clusters
transition
from
donor
acceptor
centers.
Diyala Journal of Engineering Sciences,
Год журнала:
2024,
Номер
unknown, С. 180 - 196
Опубликована: Дек. 1, 2024
The
detrimental
impact
of
corrosion
on
industrial
metals,
especially
mild
steel
under
acidic
conditions,
underscores
the
need
for
development
effective
inhibitors.
In
present
work,
a
new
anticorrosion
chemical
named
2-(2-anthracen-9-yl)-3-chloro-4-oxoazetidin-1-y1)-1-
methyl-1H-imidazol-4(5H)-one
(AOMI)
was
synthesized,
identified,
and
assessed
protection
low-carbon
in
one
molar
hydrochloric
acid
solution.
Experimental
procedures
included
weight
loss,
electrochemical,
surface
morphological,
FTIR,
1H
NMR,
hardness
measurements,
while
computational
analyses
involved
quantum
calculations.
investigation
revealed
that
AOMI
significantly
reduced
rates
with
maximum
inhibition
efficiencies
90%
at
80
ppm
60
oC.
A
spontaneous
monolayer
formed
metal
surface.
adsorption
this
layer
according
to
Langmuir
isotherm.
SEM
AFM
images
showed
presence
protective
layer.
experimental
results
were
validated
by
simulations,
which
bonds
