Anti-Corrosion Methods and Materials,
Journal Year:
2024,
Volume and Issue:
unknown
Published: Nov. 20, 2024
Purpose
The
aim
of
this
study
is
to
evaluate
the
corrosion
inhibitory
properties
three
piperazine
derivatives
–
Ethyl
5-(piperazine-1-yl)
benzofuran-2-carboxylate
(EPBC),
5-[4–(1-tert-butoxyethenyl)
piperazin-1-yl]-1-benzofuran-2-carboxamide
(BBPC)
and
Tert-butyl-4–(2-(ethoxycarbonyl)benzofuran-5-yl)-piperazine-1-carboxylate
(TBPC)
on
Al
surfaces
in
presence
hydrochloric
acid
(HCl).
research
uses
density
functional
theory
(DFT)
molecular
dynamics
simulations
explore
effectiveness
these
as
inhibitors
understand
their
adsorption
behavior
at
level.
Design/methodology/approach
This
a
computational
approach
using
DFT
various
levels
(B3LYP/6–31+G(d,p),
B3LYP/6–311+G(d,p),
WB97XD/DGDZVP)
calculate
essential
quantum
chemical
parameters
such
energy
gap
(ΔE),
ionization
(I),
absolute
electronegativity
(
χ
),
electron
affinity
(E),
dipole
moment
(µ),
softness
(s),
fraction
transferred
(ΔN)
hardness
η
).
Fukui
function
local
indices
are
used
assess
sites
for
electrophilic
nucleophilic
attacks
inhibitors.
Molecular
performed
analyze
(110)
surface
locator
method.
Theoretical
methods
like
provide
parameters,
explaining
inhibitor
reactivity,
whereas
simulate
(110),
both
supporting
correlating
with
experimental
inhibition
efficiency
trends.
Findings
demonstrates
that
all
exhibit
strong
surface,
high
energies,
good
solubility
low
toxicity,
making
them
effective
acidic
environments.
Among
three,
TBPC
showed
superior
performance,
particularly
HCl,
due
its
optimal
electronic
stable
(1
1
0)
surface.
Originality/value
contributes
field
by
combining
calculations
dynamic
potential
comprehensively.
work
advances
understanding
mechanisms
organic
metal
offers
detailed
analysis.
Technologies,
Journal Year:
2025,
Volume and Issue:
13(3), P. 103 - 103
Published: March 5, 2025
This
review
examines
recent
advances
in
corrosion
inhibitor
technologies,
with
a
focus
on
sustainable
and
environmentally
friendly
solutions
that
address
both
industrial
efficiency
environmental
safety.
Corrosion
is
ubiquitous
problem,
contributing
to
massive
economic
losses
globally,
costs
estimated
between
1
5%
of
GDP
different
countries.
Traditional
inorganic
inhibitors,
while
effective,
are
often
based
toxic
compounds,
necessitating
the
development
more
non-toxic
alternatives.
The
present
work
highlights
innovative
eco-friendly
inhibitors
derived
from
natural
sources,
including
plant
extracts
oils,
biopolymers,
etc.,
being
biodegradable
substances
provide
effective
resistance
minimal
impact.
In
addition,
this
explores
organic–inorganic
hybrid
nanotechnology-enhanced
coatings
demonstrate
improved
efficiency,
durability,
adaptability
across
industries.
Key
considerations,
such
as
application
techniques,
mechanisms
action,
impact
factors
performance,
discussed.
comprehensive
presentation
aims
contribute
updating
data
advanced
capable
meeting
requirements
modern
industries
promoting
safe
practices
management.
European Journal of Chemistry,
Journal Year:
2025,
Volume and Issue:
16(1), P. 7 - 19
Published: March 31, 2025
To
understand
the
relationships
between
molecular
structure
and
properties,
as
well
to
validate
predictive
models,
density
functional
theory
(DFT)
experimental
characterization
of
molecules
are
essential.
In
this
study,
we
describe
synthesis
crystal
1,3-dimethyl-3H-benzimidazol-1-ium
iodide
monohydrate
(DBZIW),
which
crystallizes
in
a
monoclinic
system
with
space
group
P21/c,
=
8.9323(4)
Å,
b
7.1654(3)
c
17.6425(8)
β
101.432(2)°,
V
1106.78(8)
Å3,
Z
4,
T
293(2)
K,
μ(MoKα)
2.860
mm-1,
Dcalc
1.753
g/cm3,
9452
reflections
measured
(4.652°
≤
2Θ
55.512°),
2547
unique
(Rint
0.0244,
Rsigma
0.0222)
were
used
all
calculations.
The
asymmetric
unit
comprises
[C9H11N2]+
molecule,
an
iodine
ion
(I-),
water
molecule.
B3LYP/6-311++G(d,p)
diffuse
function
was
optimize
structures
(DBZ)
(DBZW),
while
(DBZI)
(DBZIW)
optimized
using
B3LYP/Def2-TZVP
method
due
presence
ion.
These
optimizations
performed
Gaussian09
software,
both
models
accurately
predicted
bond
lengths,
angles,
torsion
angles
molecules.
Furthermore,
DFT
calculations
employed
determine
HOMO-LUMO
energy
levels,
gap,
softness,
hardness,
other
quantum
chemical
parameters.
A
strong
intermolecular
hydrogen
interaction,
along
aromatic
ring
fusion
benzene
imidazole,
constitutes
small
but
highly
significant
that
has
been
confirmed.
O1
atom
molecule
(I-)
participate
interaction
(O-H···I)
within
packing
DBZIW.
network
C-H···O
contacts
plays
crucial
role
stability
structure.
Hirshfeld
surface
analysis
carried
out
identify
various
bonds.
frameworks
for
compounds
constructed
through
based
on
energies
know
ascertain
dominant
involved
contributing
strength
packing.
Molecular
studies
indicated
DBZIW
had
exhibits
high
binding
affinity
thyroid-stimulating
hormone
receptor
(TSHR)
protein
targets
(4QT5).
Advances in chemical and materials engineering book series,
Journal Year:
2025,
Volume and Issue:
unknown, P. 319 - 390
Published: Feb. 28, 2025
Hydantoins
substituents
have
been
studied
as
corrosion
inhibitors
for
mild
steel
in
HNO3
and
NaOH
media.
The
studies
involve
chemical
electrochemical
methods.
Weight
loss,
thermometric
Potentiodynamic
polarization
(PDP)
applied.
experimental
measurements
confirmed
by
quantum
calculations
Monte
Carlo
simulation
(MCS).
reveal
that
the
hydantoin
derivatives
act
mixed
type
inhibitor.
adsorption
obeyed
Temkin
isotherm
model.
Electronic
parameters
relevant
to
their
inhibition
activity
such
EHOMO,
ELUMO,
Energy
gap
(ΔE),
hardness
(η),
softness
(σ),
absolute
electronegativity
(χ),
proton
affinity
(PA)
nucleophilicity
(ω).,
were
computed
discussed
using
density
functional
theory
(DFT)
at
(B3LYP/6-31G)
(d,p)
level.
simulations
applied
search
most
stable
configuration
energies
interaction
of
with
Fe
(110)
surface.
theoretical
data
obtained
are
cases
agreement
results.
