Synthesis, Characterization, and Inhibition performance of 1,2,4-Triazolobenzodiazepine Derivatives as corrosion inhibitors: Insights from Experimental and Theoretical Studies
Materials Chemistry and Physics,
Год журнала:
2025,
Номер
unknown, С. 130419 - 130419
Опубликована: Янв. 1, 2025
Язык: Английский
Synthesis, characterization, theoretical, and experimental evaluation of novel imidazolone − based compounds as eco-friendly corrosion inhibitors for mild steel
Journal of Industrial and Engineering Chemistry,
Год журнала:
2024,
Номер
140, С. 631 - 646
Опубликована: Авг. 26, 2024
Язык: Английский
Synthesis, characterization, theoretical, and evaluation of eco-friendly phenytoin-based corrosion inhibitors for mild steel
Colloids and Surfaces A Physicochemical and Engineering Aspects,
Год журнала:
2024,
Номер
unknown, С. 135816 - 135816
Опубликована: Ноя. 1, 2024
Язык: Английский
Synthesis, Characterization, Theoretical, and evaluation of Eco-Friendly benzimidazolylmethyl-pyrazole carboxylate Schiff Bases corrosion inhibitors for mild steel
Journal of Industrial and Engineering Chemistry,
Год журнала:
2024,
Номер
145, С. 337 - 359
Опубликована: Окт. 18, 2024
Язык: Английский
Phenyltriazolobenzodiazepine derivatives: Synthesis, characterisation, and electrochemical assessment as effective mild steel corrosion inhibitors in acidic environments
Colloids and Surfaces A Physicochemical and Engineering Aspects,
Год журнала:
2025,
Номер
716, С. 136742 - 136742
Опубликована: Март 31, 2025
Язык: Английский
The role of water and iodine in supramolecular assembly of a 2D coordination of benzimidazole derivate: X-ray crystallography and DFT calculations
European Journal of Chemistry,
Год журнала:
2025,
Номер
16(1), С. 7 - 19
Опубликована: Март 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).
Язык: Английский
Comprehensive Study of 1,2,4-Triazolo[1,5]Benzodiazepine Derivatives: Synthesis, Characterization, X-Ray Diffraction, DFT Calculations, Hirshfeld Surface Analysis, ADMET Properties, and Molecular Docking
Journal of Molecular Structure,
Год журнала:
2024,
Номер
unknown, С. 140410 - 140410
Опубликована: Окт. 1, 2024
Язык: Английский
Anticancer Effect of Novel Phthalazines Derivatives: Synthesis, Biological Evaluation, DFT, ADMET and Docking Study
Journal of Molecular Structure,
Год журнала:
2024,
Номер
unknown, С. 141173 - 141173
Опубликована: Дек. 1, 2024
Язык: Английский
Synthesis, characterization, proteolytic activity inhibition, ADMET prediction, and molecular docking studies of novel indole derivatives as potential SARS-CoV-2 protease inhibitors
Journal of Molecular Structure,
Год журнала:
2024,
Номер
1323, С. 140707 - 140707
Опубликована: Ноя. 10, 2024
Язык: Английский
Crystal structure and Hirshfeld surface analysis of N-(4-nitrophenyl)-2-(piperidin-1-yl)acetamide (lidocaine analogue)
Acta Crystallographica Section E Crystallographic Communications,
Год журнала:
2024,
Номер
81(1), С. 69 - 73
Опубликована: Дек. 23, 2024
In
the
title
molecule,
C
13
H
17
N
3
O
,
substituents
on
phenyl
ring
are
rotated
slightly
out
of
mean
plane
but
piperidine
moiety
is
nearly
perpendicular
to
that
plane.
crystal,
C—H...O
hydrogen
bonds
form
chains
molecules
extending
along
c
-axis
direction,
which
linked
by
C=O...π(ring)
interactions.
A
Hirshfeld
surface
analysis
showed
majority
intermolecular
interactions
be
H...H
contacts
while
O...H/H...O
second
most
numerous.
Язык: Английский