Luminescence properties of lanthanide tetrakis complexes as molecular light emitters
Coordination Chemistry Reviews,
Journal Year:
2023,
Volume and Issue:
502, P. 215590 - 215590
Published: Dec. 21, 2023
Language: Английский
Unusually Large Ligand Field Splitting in Anionic Europium(III) Complexes Induced by a Small Imidazolic Counterion
Inorganic Chemistry,
Journal Year:
2024,
Volume and Issue:
63(36), P. 16861 - 16871
Published: Aug. 28, 2024
Luminescent
trivalent
lanthanide
(Ln3+)
complexes
are
compounds
of
technological
interest
due
to
their
unique
photophysical
properties,
particularly
anionic
tetrakis
complexes,
given
higher
stability
and
emission
quantum
yields.
However,
structural
studies
on
the
cation–anion
interaction
in
these
relation
such
luminescence
still
lacking.
Herein,
interactions
two
luminescent
tetrakis(2-thenoyltrifluoroacetonato)europate(III)
with
alkylimidazolium
cations,
specifically
1-ethyl-3-methylimidazolium
1-butyl-3-methylimidazolium
investigated.
The
Eu3+
were
synthesized
characterized
by
elemental
analysis,
mass
spectrometry,
single-crystal
X-ray
crystallography,
spectra
recorded
at
77
K.
Quantum
chemical
calculations
also
performed.
crystallography
revealed
hydrogen
bonds
between
enolate
ligands
imidazolium
ring
hydrogens.
complex
had
crystallographic
sites,
confirmed
spectroscopy.
exhibited
an
unusual
300
cm–1
splitting
5D0
→
7F1
transition,
as
reproduced
ligand
field
calculations,
suggesting
a
stronger
bonding
smaller
substituent.
We
hypothesize
that
this
strong
likely
causes
angular
distortions,
resulting
high
splittings.
Language: Английский
Assessment of DFT Functionals for Structural Determination of Lanthanide(III) Complexes Using Ligand Field Splitting
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.
Language: Английский
Spectroscopic effects on natural occurring O-sulfated flavones from Wissadula periplocifolia
Phytochemistry Letters,
Journal Year:
2025,
Volume and Issue:
65, P. 117 - 123
Published: Jan. 6, 2025
Chemical Bond Overlap Descriptors From Multiconfiguration Wavefunctions
Journal of Computational Chemistry,
Journal Year:
2024,
Volume and Issue:
46(1)
Published: Nov. 28, 2024
The
chemical
bond
is
a
fundamental
concept
in
chemistry,
and
various
models
descriptors
have
evolved
since
the
advent
of
quantum
mechanics.
This
study
extends
overlap
density
its
topological
(OP/TOP)
to
multiconfigurational
wavefunctions.
We
discuss
comparative
analysis
OP/TOP
using
CASSCF
DCD-CAS(2)
wavefunctions
for
diverse
range
molecular
systems,
including
X-O
bonds
X-OH
(XH,
Li,
Na,
H
Language: Английский