Quantum computational investigation into the optoelectronic and NLO properties of C8H8O3.C3H7NO2 single crystal
Journal of Molecular Structure,
Год журнала:
2025,
Номер
1319, С. 139488 - 139488
Опубликована: Янв. 1, 2025
Язык: Английский
Elucidation of Structure, Spectroscopic Investigation, and Computational Studies of a New Zn(II) Complex with a Theophylline-Based Ligand: Insights from XRD, IR, UV, PL, DFT, and Molecular Docking
Journal of Molecular Structure,
Год журнала:
2025,
Номер
unknown, С. 141673 - 141673
Опубликована: Фев. 1, 2025
Язык: Английский
A neutral 1D polymeric Hg(II) complex harvested from 9-butyl adenine: Synthesis, Crystal structure, Hirshfeld surface, DFT optimization, and Anti-microbial activities
Journal of Molecular Structure,
Год журнала:
2025,
Номер
unknown, С. 142389 - 142389
Опубликована: Апрель 1, 2025
Язык: Английский
Supramolecular Co (II) Complex Fabricated From Adenine Derivative: Synthesis, Crystal Structure, Hirshfeld Surface, DFT Optimization, Anticancer, and Molecular Docking Studies
Applied Organometallic Chemistry,
Год журнала:
2024,
Номер
unknown
Опубликована: Ноя. 8, 2024
ABSTRACT
This
article
presents
the
synthesis
of
a
novel
mononuclear
Co
(II)
complex
[
Co(9‐BuA)
2
Cl
]
(1)
,
its
characterization,
supramolecular
packing
pattern,
theoretical
calculations,
anticancer
properties,
and
molecular
docking
studies.
Complex
1
was
generated
from
9‐butyl
adenine
(
9‐BuA
)
building
block
characterized
by
spectroscopic
methods
(FT‐IR,
mass,
elemental
analysis)
single
crystal
X‐ray
diffraction
analysis.
The
cobalt
ion
in
is
distorted
tetrahedral
environment.
+2
coordinated
to
two
rare
N1
binding
sites
pyrimidinate
moiety
ligands
chlorine
atoms
occupying
axial
positions.
Both
intramolecular
intermolecular
hydrogen
bonds
support
formation
assembly
stabilize
structure.
nature
interactions
network
also
decoded
Hirshfeld
surface
analysis
contours
d
norm
).
percentage
contributions
are
represented
2D
fingerprint
plots.
average
energy
between
dimers
determined
framework
analysis,
packing's
three‐dimensional
topology
investigated.
Density
functional
theory
(DFT)
has
been
used
ascertain
geometry
complex.
cytotoxic
effects
corresponding
ligand
were
investigated
Dalton's
lymphoma
(DL)
malignant
cancer
cells
on
normal
peripheral
blood
(PBMCs)
evaluate
their
activity.
Finally,
analyses
have
carried
out
analyze
receptor.
Язык: Английский
A copper(II) aminopyrimidinone complex: X-ray crystallography, computational analysis, dielectric spectroscopy and molecular docking
Journal of Coordination Chemistry,
Год журнала:
2024,
Номер
77(5-6), С. 525 - 542
Опубликована: Март 3, 2024
A
new
copper(II)
complex
with
2-amino-6-methylpyrimidin-4-(1H)-one,
[Cu(C5H7N3O)4](NO3)2·H2O
(Cupyrim),
has
been
synthesized
and
studied
by
X-ray
diffraction,
elemental
analysis
FT-IR
spectroscopy.
The
Cu(II)
is
four-coordinate
in
a
square
planar
geometry
four
nitrogen
atoms
of
the
organic
ligands.
Hirshfeld
Surface
Analysis
was
conducted
to
understand
crystalline
packing.
Overall,
structure
maintained
metal
coordination
as
well
strong
weak
(C,N)–H···O
hydrogen
bonds
C–H…π
interactions.
IR
spectrum
primary
peaks
have
assigned
vibration
modes
ligand
functional
groups.
An
investigation
inhibitory
properties
Cupyrim
toward
"Cyclin-dependent
Kinase
2"
(CdK2)
"inducible
nitric
oxide
synthase"
(iNOS)
proteins
aided
molecular
docking
research.
According
docking,
exhibits
promising
efficacy
against
Parkinson's,
schizophrenia,
Alzheimer's
disorders.
temperature
dependence
real
imaginary
part
dielectric
permittivity
analyzed
Cole-Cole
formalism
DSC
diagrams
from
45-147
°C.
Язык: Английский