Journal of Computational Biophysics and Chemistry,
Journal Year:
2024,
Volume and Issue:
23(10), P. 1325 - 1338
Published: Aug. 23, 2024
A
cobalt
(II)
mononuclear
complex
was
synthesized
by
two-nitrobenzoic
acid
and
pyrazine-two-carboxamide
ligands
in
the
presence
of
sodium
bicarbonate
aqueous
solution
acetate
tetrahydrate.
The
cobalt(II)
characterized
single
crystal
X-rays
diffraction.
coordination
geometry
octahedral
with
water
molecules
occupying
axial
sites.
lot
intermolecular
interactions
were
response
to
stabilize
supramolecular
assembly
which
inspected
Hirshfeld
surface
analysis.
Enrichment
ratios
calculated
find
pair
atoms
having
highest
propensity
form
packing
interactions.
Void
analysis
conducted
forecast
how
would
respond
applied
stress.
Interaction
energy
calculations
carried
out
using
B3LYP/6-31G(d,p)
electron
density
model
identify
types
most
significantly
contributed
assembly.
Moreover,
data
obtained
from
DFT
showed
an
average
level
stability
molecule.
moderate
HOMO-LUMO
gap
suggested
reactivity,
while
a
high
electrophilicity
index
indicates
strong
tendency
for
electron-accepting
reactions.
Structural Chemistry,
Journal Year:
2025,
Volume and Issue:
unknown
Published: March 24, 2025
Abstract
Curcumin
derivatives
are
bioactive
compounds
with
a
linear
structure
and
an
α,β-unsaturated
β-diketone
moiety.
The
chemical
reaction
of
3-hydroxy-4-methoxybenzaldehyde
cinnamaldehyde
in
DMF
the
presence
acetylacetone
boric
oxide
mixture
resulted
synthesis
curcumin
derivative
named
as
(1E,4Z,6E,8E)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)-9-phenylnona-1,4,6,8-tetraen-3-one
(
HPTO
).
compound
was
characterized
by
FT-IR,
MS,
1H-,
13C-NMR.
Moreover,
crystal
determined
single
XRD
analysis,
which
displayed
solvent
molecule
along
main
geometry
stabilized
intramolecular
O–H···O
bonding.
adopted
non-planar
conformation
dihedral
angle
between
phenyl
rings
35.1
(1)°.
supramolecular
assembly
numerous
intermolecular
interactions
that
were
explored
Hirshfeld
surface
analysis.
Interaction
energy
calculations
carried
out
at
B3LYP/6-31
g(d,p)
electron
density
level
to
support
experimental
findings.
Void
analysis
performed
order
predict
response
applied
stress.
studied
using
DFT
method,
employing
6-311
basis
set,
evaluate
its
electronic
quantum
properties.
Frontier
molecular
orbitals
states
analyses
revealed
gap
3.08
eV.
This
finding
indicates
compound’s
significant
reactivity
potential
for
notable
biological
activity.
Molecular
docking
studies
cancer
treatment
medication
candidate.
By
multidisciplinary
methodology,
this
research
provides
thorough
understanding
structural
features,
properties,
prospective
pharmaceutical
applications,
paving
way
development
treatment.
