The
selectivity
of
novel
chemosensor,
based
on
modified
nitrobenzofurazan
(thereafter,
named
NBD-Morph),
has
been
investigated
for
heavy
metal
cations
(Co2+,
Pb2+,
Mg2+,
Ag+,
Cu2+,
Hg2+,
Ni2+,
and
Zn2+)
Detection.
ligand
NBD-Morph
was
characterized
through
spectroscopic
techniques
including
FT-IR
1H-NMR.
vibrational
frequencies
measured
in
the
proton
NMR
(1H)
chemical
shifts
were
accurately
predicted
employing
density
functional
theory
(DFT)
at
B3LYP
level
theory.
Additionally,
structural,
electronic,
quantum
properties
studied
discussed.
DFT
calculations
also
carried
out
to
investigate
complex
formation
ability
with
Co2+,
Ni2+
or
Zn2+
cations.
adsorption
energies
all
possible
conformations
are
compared
it
is
deduced
that
more
sensitive
selected
However,
evaluation
their
reactivity
using
QTAIM
topological
parameters
demonstrated
greater
complexation
toward
Cu2+
than
those
formed
by
Pb2+
Ag+.
Further,
molecular
electrostatic
potential
(MEP),
Hirshfeld
surfaces,
associated
2D-
fingerprint
plots
applied
a
detailed
study
H-bonding
donor-acceptor
NBD---X
(X=Pb2+,
Ag+
Ni2+)
complexes.
electron
localization
function
(ELF)
localized-orbital
locator
(LOL)
generated
charge
transfer
interactions
inside
electrochemical
analysis
supports
theoretical
findings
predicting
sensory
towards
Ultimately,
NBD-Ni2+
particularly
promoted
as
good
performance
sensor.
RSC Advances,
Journal Year:
2024,
Volume and Issue:
14(21), P. 14992 - 15007
Published: Jan. 1, 2024
This
work
explores
one
centrosymmetric
binuclear
Cu(
ii
)-Salen
complex
synthesis,
characterization,
photosensitive
Schottky
barrier
diode
(PSBD)
function,
and
DFT
spectrum.
Colloids and Surfaces A Physicochemical and Engineering Aspects,
Journal Year:
2024,
Volume and Issue:
686, P. 133442 - 133442
Published: Feb. 8, 2024
This
study
focuses
on
the
experimental
thermal
response
analysis
of
a
newly
synthesized
nanocomposite,
denoted
as
HAP/PEG,
containing
Hydroxyapatite-alt-Polyethylene
Glycol.
Complementary
data
obtained
from
density
functional
theory
(DFT)
studies
afford
insights
into
structural
and
optoelectronic
properties
nanocomposite
using
6-31
g
(d,
p)
LanL2DZ
basis
sets
in
gas
phase
water.
Reduced
gradient
used
to
identify
non-covalent
interaction
(RDG-NCI).
Intermolecular
interactions
were
quantified
analysed
Hirshfeld
surface
analysis.
Topological
analysis,
including
electron
localization
function
(ELF)
localized
orbital
locator
(LOL)
maps,
reveals
interactions.
The
natural
bond
orbitals
(NBO)
provides
nature
strength
chemical
bonds
within
nanocomposite.
We
computed
significant
nonlinear
optical
(NLO)
characteristics,
dipole
moment
(μ),
polarizability
(α),
anisotropy
(Δα),
well
first
second
order
hyperpolarizabilities
(β
γ)
B3LYP/6-31
g(d,
method.
These
results
demonstrate
that
reported
material
exhibits
high
stability,
tuneable
properties,
potential
serve
an
excellent
second-order
NLO
material.
Applied Organometallic Chemistry,
Journal Year:
2024,
Volume and Issue:
39(1)
Published: Dec. 19, 2024
ABSTRACT
In
our
previous
study,
Schiff
base
(
1
)
complexes
derived
from
2,3‐diaminophenazine
and
metal
ions
Co(II)
2
),
Ni(II)
3
Cu(II)
4
Cd(II)
5
were
synthesized
characterized,
demonstrating
a
significant
biological
activity.
This
study
investigates
their
anticancer
potential,
specifically
against
prostate
cancer.
The
exhibited
notable
reductions
in
cancer
cell
viability,
with
IC
50
values
of
0.531
μM
Ni(II),
0.630
Cu(II),
0.655
Co(II),
comparable
the
standard
drug
enzalutamide.
complex
showed
highest
efficacy,
while
displayed
lowest
(IC
=
0.648
μM).
presence
phenazine
ring
these
enhances
DNA
binding,
contributing
to
effects.
HOMO‐LUMO
calculations
revealed
energy
gaps
ranging
2.525
3.294
eV,
indicating
varying
reactivity
potential
for
interactions.
Molecular
docking
studies
that
compound
binding
affinity
(−9.19
kcal/mol)
cancer‐related
receptor,
hydrogen
bond
dynamics
simulations
over
100
ns
demonstrated
stable
RMSD
below
1.5
Å,
RMSF
analysis
provided
insights
into
protein
flexibility.
ADMET
favorable
drug‐like
properties,
including
good
gastrointestinal
absorption
(>
30%),
high
blood–brain
barrier
permeability
(LogBBB
0.64),
human
intestinal
(68.47%–88.79%).
No
inhibition
CYP2D6
was
observed,
suggesting
low
risk
drug–drug
These
base‐metal
show
promising
activity
profiles,
as
therapeutic
agents
treatment.
