Physical Chemistry Chemical Physics,
Journal Year:
2024,
Volume and Issue:
unknown
Published: Jan. 1, 2024
This
study
provides
new
theoretical
insights
into
the
vibrational
spectra
of
Ln(
iii
)
complexes,
along
lanthanide
series
by
utilizing
LModeAGen
protocol
and
integrating
cutting-edge
topological
ideas.
Journal of Computational Chemistry,
Journal Year:
2025,
Volume and Issue:
46(2)
Published: Jan. 13, 2025
ABSTRACT
Lanthanide
(Ln
3+
)
tetrakis
complexes,
C[Ln(L)
4
],
are
important
for
applications
due
to
their
high
quantum
yields,
solubility,
and
stability.
Their
luminescent
properties
depend
on
the
structure,
particularly
coordination
polyhedron,
assessment
of
computational
methods
calculating
structures
is
paramount.
Usually,
this
uses
RMSD
distances
in
[Ln(L)
]
−
complex
or
{LnO
8
}
polyhedron
between
crystallographic
calculated
structures.
However,
since
ligand
field
(LF)
splitting
highly
geometry‐dependent,
experimental
LF
Stark
levels
(RMSD‐LF)
offers
a
more
accurate
measure
evaluating
methods.
energy
eigenvalues
were
using
simple
overlap
model
(SOM),
with
geometries
optimized
by
various
density
functionals.
M06
M06‐L
functionals,
def2‐SVP/MWB52(Eu)/CPCM,
demonstrate
best
balance
accuracy
low
cost,
making
them
suitable
modeling
C[Eu(L)
complexes.
Inorganic Chemistry Frontiers,
Journal Year:
2025,
Volume and Issue:
unknown
Published: Jan. 1, 2025
This
article
presents
the
influence
of
lanthanide
size
and
ligands
conformational
flexibility
on
assemblies
their
corresponding
luminescent
properties.
Inorganic Chemistry,
Journal Year:
2025,
Volume and Issue:
unknown
Published: March 6, 2025
There
is
an
increasing
demand
for
the
development
of
lanthanide
metal-organic
frameworks
and
derived
multifunctional
materials.
The
functional
properties
such
compounds
are
influenced
by
arrangement
various
Lewis
basic
sites
or
structural
configurations
ligands.
In
this
study,
a
series
isostructural
Ln-MOFs
containing
phosphine-dicarboxylate
ligand,
[Ln(HL)(L)(DMF)]·DMF
(where
H2L
=
5-(diphenylphosphanyl)isophthalic
acid,
Ln
Tb3+
(1),
Eu3+
(2),
Gd3+
(3),
Ce3+
(4),
Nd3+
(5)),
was
synthesized
under
solvothermal
conditions
characterized
in
detail.
Among
obtained
compounds,
Tb-MOF
1
demonstrated
excellent
luminescent
with
high
quantum
yield
(90.45%)
considerable
lifetime
(1266
μs).
Furthermore,
acts
as
unique
sensor
4-formylphenylboronic
acid
9-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole,
exhibiting
low
detection
limits
1.38
3.62
mM,
respectively.
Additionally,
Nd-MOF
5
efficient
catalyst
coupling
carbon
dioxide
to
epoxy
resulting
conversion
rates
(up
96%).
This
study
further
extends
growing
family
provides
insights
preparing
materials
through
modification
organic
ligands
specific
groups.