Applied Organometallic Chemistry,
Год журнала:
2025,
Номер
39(4)
Опубликована: Март 4, 2025
ABSTRACT
The
condensation
of
3‐amino‐1H‐1,2,4‐triazole
with
2‐benzoyl
benzoic
acid
produced
a
novel
Schiff
base
ligand
(H
2
L).
structure
synthesized
H
L
and
its
metal
complexes
[Co(II),
Ni(II),
Cu(II),
Zr(IV)]
were
characterized
by
mass
spectrometry,
FT‐IR,
1
NMR,
XRD,
UV‐vis,
ESR,
TG‐DTG
analyses
also,
supported
computational
approaches.
FT‐IR
spectral
data
showed
that
acts
in
tridentate
mode
through
azomethine
nitrogen,
the
nitrogen
triazole,
carboxylate
group
oxygen.
XRD
results
indicated
compounds
polycrystalline
monoclinic
systems
for
L,
Co(II),
Cu(II)
but
orthorhombic
Zr(IV)
Ni(II)
complexes.
Coats–Redfern
Horowitz–Metzger
equations
utilized.
optical
characteristics
evaluated.
From
DFT,
Δ
E
values
our
varied
from
0.033
eV
more
reactive
Co(II)
complex
to
0.109
less
Zr(IV)complex
compared
(0.113
eV).
Also,
σ
values,
considered
soft
L.
band
gap
(
g
)
those
DFT
found
be
equivalent.
metallic
assessed
their
antibacterial
activity
as
well
antifungal
activity.
exhibited
significant
antimicrobial
efficacy.
evaluated
cytotoxic
against
ATB‐37
colon
cancer
cell
line.
Notably,
effects
than
other
compounds.
subjected
molecular
docking
into
TRK
(PDB:
1t46),
DHFR
2W9H),
PaaABC
4IIT),
NatB
5K04)
predict
or
help
interpretation
cytotoxicity
potential.
electrochemical
behavior
complex–modified
electrodes
was
cyclic
voltammetry
(CV),
galvanostatic
charge–discharge
(GCD),
impedance
spectroscopy
(EIS)
measurements,
all
performed
6‐M
KOH
electrolyte.
have
much
higher
capacitance
modified
electrodes.
Langmuir,
Год журнала:
2024,
Номер
40(27), С. 14141 - 14152
Опубликована: Июнь 27, 2024
A
novel
polymeric
ionic
liquid
(PDBA-IL-NH2)
using
imidazolium
liquids
with
short
alkyl
chains
as
monomers
and
two
control
(PDBA-IL-OH
PIL-NH2)
were
synthesized.
Their
inhibition
properties
mechanisms
explored
via
surface
analysis,
weight
loss
tests,
electrochemical
studies,
adsorption
isotherm
analysis.
The
corrosion
efficiency
(CIE)
of
PDBA-IL-NH2
gradually
increased
increasing
concentration,
the
largest
was
94.67%
at
100
ppm.
At
same
concentration
(50
ppm),
abilities
inhibitors
in
order
>
PDBA-IL-OH
PIL-NH2
IL-NH2.
Based
on
experimental
investigation,
synergistic
effect
electrostatic
interaction,
protonation,
electron
donor–acceptor
interaction
facilitated
intensive
entanglement
coverage
reticulated
form
metal,
generated
densest
films
protected
metal
from
corrosive
media.
Ultimately,
theoretical
results
molecular
dynamics
simulations
quantum
chemical
study
high
agreement
data,
which
confirmed
proposed
microscopic
scale.
This
contributed
valuable
perspectives
to
design
efficient
ecofriendly
inhibitors.
Journal of the Chinese Chemical Society,
Год журнала:
2024,
Номер
71(4), С. 420 - 434
Опубликована: Март 11, 2024
Abstract
The
effectiveness
of
synthesized
antipyrinyl‐imidazotriazole
and
its
derivatives
as
inhibitors
for
the
corrosion
copper
alloy
in
0.5
M
H
2
SO
4
solution
was
tested
using
weight
loss,
electrochemical
impedance
spectroscopy
(EIS)
potentiodyanmic
polarization
techniques.
generated
results
confirmed
that
compounds
have
strong
inhibition
efficiencies
protection
.
Maximum
(IEs)
evaluated
from
measurements
at
inhibitor's
concentrations
0.040
g/L
were
85%
(5‐(4‐Antipyrinyl)‐3
‐imidazo[1,2‐
b
][1,2,4]triazole),
60%
(6‐Antipyrinyl‐imidazo[2,1‐
]thiazole)
72%
(2‐Antipyrinyl‐7‐ethoxy‐imidazo[2,1‐
]benzothiazole).
It
observed
efficiency
strongly
influenced
by
flow
rate
reduced
to
79
]thiazole),
44%
]benzothiazole)
an
agitation
speed
400
rpm.
EI
loss
comparable
with
those
PDP
mixed‐type
style
EIS
diffusion
model.
low
6‐Antipyrinyl‐imidazo[2,1‐
]thiazole
significantly
enhanced
90%
through
a
synergistic
effect
0.0001
KI.
Temkin
Frumkin
isotherms
indicate
physical
adsorption
on
surface.
Condensed
Fukui
function
calculations
reveal
common
center
electrophilic
attacks
three
molecules:
nitrogen
bridged
pyrrole
rings
(labeled
N11).
Langmuir,
Год журнала:
2024,
Номер
40(23), С. 11888 - 11902
Опубликована: Май 30, 2024
A
fatty
acid
imidazoline-based
inhibitor
was
synthesized
via
a
facile
solvent-free
synthesis
method
between
tall
oil
(TOFA)
and
diethylenetriamine
(DETA)
under
atmospheric
conditions
with
short
reaction
time.
The
as-synthesized
imidazoline
(S-Imd)
acted
as
an
effective
for
reducing
or
preventing
corrosion
of
carbon
steel
pipelines
at
both
bottom
the
line
(BOL)
top
(TOL)
positions
simulated
gas
pipeline
in
CO2-saturated
environment.
inhibition
efficacy
examined
by
weight
loss
electrochemical
measurements,
such
impedance
spectrum
(EIS),
potentiodynamic
polarization
(PDP),
linear
resistance
(LPR).
results
revealed
that
S-Imd,
2-(8-heptadecenyl)-2-imidazoline-1-ethanamin,
300
ppm
exhibited
superior
efficiency
up
to
91.6
89.9%
BOL
TOL
tests,
respectively.
surface
morphology
test
specimens
also
using
scanning
electron
microscopy
(SEM),
energy
dispersive
X-ray
spectroscopy
(EDAX),
contact
angle
analysis.
It
found
S-Imd
mixed-type
decreased
roughness
oxide
layer
on
surfaces.
However,
water
increase,
implying
enhanced
hydrophobicity
surface.
Adsorption
molecules
surfaces
followed
Langmuir
adsorption
isotherm.
present
work
provides
very
promising
utilization
studied
volatile
(VCI),
especially
petroleum
industries.
Journal of Computational Chemistry,
Год журнала:
2025,
Номер
46(3)
Опубликована: Янв. 25, 2025
ABSTRACT
Corrosion
inhibitors
are
widely
used
to
mitigate
safety
risks
and
economic
losses
in
engineering,
yet
post‐adsorption
processes
remain
underexplored.
In
this
study,
we
employed
density
functional
theory
calculations
with
a
periodic
model
investigate
the
dissociation
mechanisms
of
imidazole
on
Fe(100)
surface.
Imidazole
was
found
adsorb
optimally
parallel
orientation,
an
adsorption
energy
−0.88
eV.
We
explored
two
pathways:
CH
NH
bond
cleavages
having
lower
activation
barrier
0.46
Intriguingly,
alternative
indirect
route
pathway
involving
tilted
intermediate
state
be
competitive.
Both
direct
pathways
energetically
more
favorable
than
cleavage.
Molecular
dynamics
simulations
reveal
that
occurs
rapidly.
This
study
proposes
protective
mechanism
dissociated
inhibitors,
offering
new
insights
for
corrosion
inhibitor
design.
