Molecules,
Год журнала:
2024,
Номер
30(1), С. 82 - 82
Опубликована: Дек. 29, 2024
This
study
examines
the
influence
of
ligand
design
on
structural,
optical,
and
electrical
properties
copper-based
coordination
complexes.
Ligands
H2L1
H2L2
were
synthesized
via
reaction
5-nitrosalicylaldehyde
with
2-hydroxy-
or
4-hydroxybenzhydrazide.
H4L3
was
obtained
from
carbohydrazide
salicylaldehyde,
while
H4L4
prepared
by
condensing
4-methoxysalicylaldehyde
thiocarbohydrazide.
The
research
focuses
two
key
elements:
(1)
effect
hydroxyl
group
positioning
aroyl
ring
in
hydrazide
ligands
(H2L1
vs.
H2L2)
(2)
impact
carbonyl
versus
thiocarbonyl
groups
aldehyde
substituents
hydrazone
(H4L3
H4L4).
resulting
complexes,
[Cu2(L1)2],
[Cu2(L2)2(MeOH)3],
[Cu2(L3)(H2O)2],
[Cu2(L4)(H2O)2],
characterized
using
attenuated
total
reflectance
infrared
(IR-ATR)
spectroscopy,
thermogravimetric
analysis
(TG),
UV-Vis
diffuse
spectroscopy.
Their
investigated
solid-state
impedance
spectroscopy
(IS).
crystal
molecular
structure
complex
[Cu2(L2)2(MeOH)3]∙MeOH
determined
single-crystal
X-ray
diffraction
(SCXRD).
underscores
pivotal
role
modifications
modulating
functional
offering
valuable
insights
for
advancement
materials
chemistry.
Crystal Growth & Design,
Год журнала:
2024,
Номер
24(17), С. 7246 - 7261
Опубликована: Авг. 23, 2024
This
work
synthesized
two
Hg
complexes
(1–2)
using
a
LO-rich
ligand
(LO-rich
=
LO-VAN/LET-VAN)
in
CH3OH
and
CH3OH/DCM
media.
Complex
1
is
discrete
[(HgCl2)3LO-VAN],
while
2
the
coordination
polymer
(CP)
[HgCl2LET-VAN]n.
The
were
characterized
spectroscopy,
SCXRD,
HRMS,
PXRD,
SEM-EDX,
XPS
study.
X-ray
structure
revealed
that
crystallizes
monoclinic
space
group
P21/c
built
from
isolated
trinuclear
units
of
[(HgCl2)3LO-VAN].
Similarly,
P21/n,
having
polynuclear
Hg(II)
center
has
favorable
stereochemical
features
five-coordinated,
creating
trigonal
(1)
square
bipyramidal
geometries
(2).
DFT-D3
at
B3LYP/LanL2DZ
level
theory
Gaussian
09
was
used
to
explore
FMO/MEP/NBO
ELF-LOL
plot
complexes.
Hirshfeld
surface
2D
fingerprint
plots
analyze
H···H,
H···O/O···H,
H···Cl/Cl···H
contacts.
FMO
energy
gap
explains
complex's
conductivity
nanoelectronic
applications.
transfer
electronic
charge
on
been
explained
through
NBO.
profile
demonstrates
exceptional
complex
stability.
existence
spodium
bonding
(SpBs)/σ-/π-holes
noncovalent
interactions
investigated
by
DFT.
nature
strength
Hg···Cl
SpBs
analyzed
QTAIM
an
NCI
plot.
findings
exhibit
weak
bond
critical
points
(BCPs),
paths,
reduced
density
gradient
(RDG)
iso-surfaces.
MEP
demonstrated
presence
σ-/π-holes
atoms,
facilitating
directional
SpB
formation.
Herein,
interaction
energies
influenced
concurrent
formation
additional
such
as
π-stacking
CH···π,
O
Primarily,
research
emphasizes
importance
σ-/π-hole
forming
mercury
self-assembly.
Applied Organometallic Chemistry,
Год журнала:
2024,
Номер
39(1)
Опубликована: Дек. 10, 2024
ABSTRACT
The
synthesis
and
characterization
of
SBA‐Pr‐Ald‐MA
as
a
modified
mesoporous
silica
material
made
from
SBA‐15
are
presented
in
this
work.
Meldrum's
acid
(MA),
2‐chloroquinoline‐3‐carbaldehyde,
3‐(chloropropyl)‐trimethoxysilane
were
used
to
functionalize
the
SBA‐15.
detection
limit
7.80
×
10
−8
M
for
demonstrated
its
exceptional
selectivity
toward
Fe
3+
ions.
Density
functional
theory
(DFT)
calculations
conducted
using
B3LYP/6‐311g(d,p)/LANL2DZ
investigate
molecular
electrostatic
potential
(MEP),
geometry
optimization,
orbital
analysis,
quantum
chemical
descriptors,
photoinduced
electron
transfer
(PET).
Geometry
optimization
MEP
diagram
verified
mechanism
interaction
obtained
experimental
results.
PET
analysis
indicated
that
electrons
transition
LUMO
Pr‐Ald‐MA
+
complex,
leading
maximum
fluorescence
quenching
efficiency.
Future
research
could
explore
sensor's
application
real‐world
environmental
monitoring
systems
extend
detect
other
hazardous
metal
International Journal of Quantum Chemistry,
Год журнала:
2025,
Номер
125(2)
Опубликована: Янв. 13, 2025
ABSTRACT
The
high
nitrogen
and
oxygen
content
of
energetic
dioxadiazine
compounds
makes
them
exhibit
detonation
performance
good
stability,
showing
possible
application
in
both
military
civilian
fields.
Energetic
with
intramolecular
hydrogen
bonds
were
designed
optimized,
while
introducing
—NH
2
,
—NHNO
—CH
3
—NO
—OH
as
modified
groups.
bond
order,
density,
enthalpy
formation,
inter/intramolecular
interactions
analyzed.
Results
showed
that
the
skeleton
1,4,2,6‐dioxadiazine
1,4,2,5‐dioxadiazine
had
stability
symmetrical
structure.
Analysis
length
revealed
strong
bonding
between
hydroxyl
group
ring.
introduction
groups
proved
beneficial
increasing
molecular
planarity.
Bond
order
analysis,
electrostatic
potential
(ESP)
analysis
parameter
calculations
B5
C5
have
properties.
Crystal
structure
prediction
suggested
would
most
likely
crystallize
monoclinic
(
P
1
space
group)
orthorhombic
bca
group).
Hirshfeld
surface
indicated
O···H
N···H
for
C5.
above
results
a
positive
promoting
effect
on
obtaining
high‐energy
stability.
RSC Advances,
Год журнала:
2025,
Номер
15(3), С. 2132 - 2139
Опубликована: Янв. 1, 2025
The
dimeric
Al(
iii
)
complex
1
generated
1D
polymeric
chain
via
the
C–H⋯π
bond
and
π⋯π
interactions
significantly
influenced
in
its
Schottky
barrier
diode
behaviour.
