Turkish computational and theoretical chemistry/Turkish computational and theoretical chemistry :,
Год журнала:
2024,
Номер
8(3), С. 54 - 65
Опубликована: Май 21, 2024
A
theoretical
study
of
the
inhibition
efficiency
three
organic
heterocyclic
molecules
has
been
thoroughly
probed
using
density
functional
theory
B3LYP/6-31G(d)
level.
The
calculated
global
quantities
such
as
electrophilicity
and
nucleophilicity
show
that
inhibitors
are
nucleophiles.
obtained
values
charge
transfer
energy
back-donation
2-amino-4-(4-bromophenyl)thiophene-3-carbonitrile
is
best
inhibitor.
Parr
function
indices
have
to
determine
most
preferred
sites
for
nucleophilic
attacks
towards
electrophilic
transition
metal
surface
copper.
electrostatic
potential
mapped
in
order
explore
major
regions
responsible
inhibition.
It
found
zone
surrounding
nitrogen
atom
-aromatic
system
benzene
one
forming
protection
layer.
results
good
commitment
with
experimental
results.
Polymers,
Год журнала:
2023,
Номер
15(8), С. 1967 - 1967
Опубликована: Апрель 21, 2023
In
this
work,
a
tetrafunctional
epoxy
resin
entitled
2,3,4,5-tetraglycidyloxy
pentanal
(TGP)
was
tested
and
investigated
as
potential
corrosion
inhibitor
for
mild
steel
(MS)
in
0.5
M
H2SO4
solution.
The
inhibition
process
employed
alongside
various
techniques,
such
potentiodynamic
polarization
(PDP),
electrochemical
impedance
spectroscopy
(EIS),
temperature
effect
(TE),
scanning
electron
microscopy
(SEM),
energy-dispersive
X-ray
(EDS)
theoretical
approaches
(DFT,
MC,
RDF
MD).
Further,
the
efficacies
obtained
at
optimum
concentration
(10-3
of
TGP)
were
85.5%
(EIS)
88.6%
respectively.
PDP
results
indicated
that
TGP
acted
same
an
anodic
type
SEM
EDS
analyses
found
protective
layer
formed
on
MS
electrode
surface
presence
could
prevent
attack
sulfur
ions.
DFT
calculation
provided
more
information
regarding
reactivity,
geometric
properties
active
centers
inhibitory
efficiency
resin.
RDF,
MC
MD
simulations
showed
have
maximum
Results in Surfaces and Interfaces,
Год журнала:
2024,
Номер
14, С. 100184 - 100184
Опубликована: Янв. 13, 2024
Corrosion
inhibition
performances
of
two
new
pyrazole
derivatives,
namely
5-(4-dimethylamino)phenyl)-3-(4-dimethylamino)styryl)-4,5-dihydro-1H-pyrazole-1-carbothio
amide
(P1)
and
5-(4-dimethylamino)phenyl)-3-phenyl-4,5-dihydro-1H-pyrazole-1-carbothio
(P2)
against
the
corrosion
carbon
steel
in
acidic
medium
are
theoretically
investigated
by
combination
density
functional
theory
with
molecular
dynamics
approach.
Additionally,
toxicity
solubility
aforementioned
molecules
were
investigated.
Quantum
chemical
parameters
considered
(calculated
energy
levels
HOMO
LUMO
orbitals
as
well
gap
between
them,
hardness,
softness,
potential,
electronegativity,
electrophilicity
index,
nucleophilicity,
electro
donating
power,
accepting
polarizability,
dipole
moment,
metal-inhibitor
interaction
energy,
fraction
electrons
transferred
from
inhibitors
to
metal
surface,
back-donation
Fukui
indices)
calculated
at
B3LYP/SVP,
CAM-B3lyp/TZVP
ωB97XD/Def2-TZVP
theory.
Comparative
calculations
performed
gaseous
phase
aqueous
solutions.
The
adsorption
behavior
mentioned
on
Fe
(110)
surface
was
dynamics.
Both
demonstrates
high
energies
low
solubility.
P1
is
found
be
more
efficient
hydrochloric
acid,
whereas
P2
molecule
sulfuric
acid.
Applied Organometallic Chemistry,
Год журнала:
2025,
Номер
39(3)
Опубликована: Фев. 18, 2025
ABSTRACT
Three
Co(II)
complexes
of
terephthalate
anion
containing
1,10‐phenanthroline
(phen)
or
2,2′‐bipyridine
(2,2′‐bipy),
are
prepared.
The
structures
dimeric
[Co
2
(H
O)
4
(μ‐H
]
4+
·2(C
8
H
O
2−
),
1
,
and
the
polymeric
(μ‐C
)
n
were
confirmed
by
single
crystal
structure
determination.
Both
have
CoN
core
in
a
distorted
octahedral
arrangement.
Extensive
hydrogen
bonding
π–π
stacking
interactions
consolidate
3‐D
.
Complex
3
[Co(μ‐C
)(2,2′‐bipy)]
was
previously
reported.
It
has
trigonal
prismatic
environment.
Complexes
exhibited
good
inhibition
efficiencies
for
corrosion
carbon
steel
0.25‐M
sulfuric
acid
solution.
order
inhibiting
effect
(94.6%)
>
(90.5%)
(79.5%).
increase
R
p
value
decrease
C
dl
parallel
with
concentration
complexes.
Tafel
plot
indicated
that
complex
behaved
as
cathodic‐type
inhibitor,
whereas
anodic
inhibitors
C‐steel
medium.
Weight
loss
measurement
samples
1‐M
HCl
showed
more
than
adsorption
mechanism
on
followed
Langmuir
isotherm.
free
energy
changes
comprehensive
physical
chemical
three
surface
C‐steel.
SEM
analysis
proved
efficiency
retarding
smoothness
compared
to
blank.
Quantum
DFT
study
declared
highest
is
observed
which
strongly
supported
electrochemical
anticorrosion
studies.
results
TGA
support
X‐ray
