The Journal of Open Source Software,
Journal Year:
2024,
Volume and Issue:
9(103), P. 7169 - 7169
Published: Nov. 29, 2024
The
simulation
of
chemical
reactions
or
processes
provides
a
fundamental
approach
to
understanding
chemistry.The
application
Kohn-Sham
density
functional
theory
(KSDFT)
(Kohn
&
Sham,
1965)
has
become
an
indispensable
tool
for
computational
modeling.However,
semilocal
KS-DFT
often
fails
accurately
describe
long-range
correlation
effects,
such
as
dispersion
interactions,
in
many
exchange-correlation
functionals
(Stefan
Grimme
et
al.,
2016).Additive
corrections,
like
the
D3
(S.Grimme
2010)
D4
(Caldeweyher
2019)
methods,
effectively
account
these
effects.
The Journal of Physical Chemistry A,
Journal Year:
2025,
Volume and Issue:
unknown
Published: Jan. 17, 2025
Nine
metal
complexes
formed
by
three
symmetric
β-diketonates
(viz.,
acetylacetonate
(acac),
1,1,1,3,3,3-hexafluoro-acetylacetonate
(hfac),
and
2,2,6,6-tetramethylheptane-3,5-dionate
(tmhd))
ions
(with
different
coordination
geometries,
viz.,
BeII
-
tetrahedral,
CuII
square
planar,
PbII
"swing"
pyramidal)
were
investigated.
The
study
combines
structural
analyses,
vibrational
spectroscopic
techniques,
quantum
chemical
calculations
with
the
aim
of
bridging
crystal
structure,
electronic
molecular
topology,
far-infrared
(FIR)
characteristics.
effect
intramolecular
interactions
on
structural,
electronic,
features
is
center
this
study.
structure
Be(tmhd)2
also
reported
discussed
for
first
time.
A
complete
review
experimental
IR
spectra
offered;
discrepancies
in
assignments
some
peaks
are
revealed
among
published
works.
Anharmonic
effects
considered
acac
complexes;
however,
they
negligible
FIR
modes.
systematic
comparison
between
computed
experimentally
measured
data
allowed
us
to
design
an
inexpensive,
yet
efficient
computational
protocol
investigate
large
polynuclear
complexes.
Inorganic Chemistry,
Journal Year:
2025,
Volume and Issue:
unknown
Published: Feb. 28, 2025
A
new
nonadentate
ligand,
DEGTA
(diethylene
glycol-bis(3-aminopropyl
ether)-N,N,N′,N′-tetraacetic
acid),
from
the
polyaminopolycarboxylate
family,
was
synthesized
in
a
two-step
reaction.
The
ligand's
pH-dependent
behavior
(structure
and
pKa
values)
determined
by
nuclear
magnetic
resonance
(NMR)
spectroscopy.
complexation
ability
of
ligand
toward
trivalent
lanthanides
actinides
studied
time-resolved
laser-induced
fluorescence
spectroscopy
(TRLFS)
using
Eu(III)
Cm(III)
as
representatives.
For
Eu(III),
two
species
occurring
at
different
pH
values
were
observed
corroborated
concentration-
pD-dependent
NMR-titration
series,
viz.
[EuH2(DEGTA)]+
[Eu(DEGTA)]−.
latter
is
shown
to
be
nine-coordinate,
forming
isostructural
complexes
with
Sm(III)
inferred
TRLFS
2D
NMR
experiments,
respectively.
Since
can
seen
consecutive
derivative
EDTA
EGTA
an
elongated
backbone,
structures
their
calculated
density
functional
theory
(DFT)
same
aminoacetate
binding
motif
proven
Fourier-transform
infrared
(FT-IR)
Upon
comparison
structure–property
relationships
(denticity
chain
length
vs
coordination
geometry
complex
stability)
one
draw
conclusions
on
DEGTA's
particular,
some
generalizable
trends
properties
within
complexone
series
are
discussed.
Looking
further
ahead,
this
knowledge
will
help
developing
decontamination,
decommissioning,
decorporation
strategies.
Scientific Reports,
Journal Year:
2025,
Volume and Issue:
15(1)
Published: Jan. 6, 2025
The
modern
world
is
facing
the
issue
of
emerging
pollutants
for
its
sustainable
development.
We
report
a
detailed
study
on
abatement
ciprofloxacin
(CIP)
by
Be12O12
nanocage.
Five
different
geometries
nanocage
with
CIP
i.e.,
Com-A,
Com-B,
Com-C,
Com-D
and
Com-E
are
optimized.
All
complexes
show
chemisorption
highest
adsorption
energies
(Eads)
−
39.86
kcal/mol
followed
Com-C
without
any
structural
change.
O
F
atoms
interacts
strongly
Be
respectively.
Charge
transfer
from
to
reveals
strong
interaction
in
all
optimized
complexes,
maximum
charge
-0.199
e
smallest
bond
lengths
1.52
Å
1.63
Å.
decrease
bandgap
witnesses
increase
sensing
ability
adsorbent
demonstrates
between
adsorbate
supporting
energies.
positive
values
Hb
∇2ρb
electrostatic
nature
which
supported
tools
DFT.
overall
suggests
an
efficient,
reusable
purification
water
therefore
can
be
used
effectively
eliminate
antibiotics
water.
Scientific Reports,
Journal Year:
2025,
Volume and Issue:
15(1)
Published: April 21, 2025
The
detection
of
gamma-butyrolactone
(GBL)
is
crucial
in
medicinal
chemistry
due
to
its
role
as
a
precursor
gamma-hydroxybutyrate
(GHB)
and
potential
for
misuse.
This
study
presents
sensor
GBL
based
on
fullerene
C24
beryllium-,
calcium-,
magnesium-doped
derivatives.
Using
density
functional
theory
(DFT)
time-dependent
DFT
(TD-DFT),
we
optimized
the
structures
analyzed
their
electronic,
optical,
quantum
properties.
Key
parameters
such
energy
gaps,
chemical
reactivity,
dipole
moments,
adsorption
energies
were
evaluated.
Among
studied
systems,
(MgC23)
exhibited
highest
pronounced
red
shift
UV
absorption
upon
complexation,
an
optimal
balance
recovery
time.
These
results
highlight
MgC23
promising
candidate
sensitive
efficient
pharmaceutical
forensic
applications.
Physical Chemistry Chemical Physics,
Journal Year:
2025,
Volume and Issue:
unknown
Published: Jan. 1, 2025
Electrochemical
transformations
of
metal
ions
in
aqueous
media
are
challenging
to
model
accurately
due
the
dynamic
solvation
structure
surrounding
at
different
charge
states.
Biosensors,
Journal Year:
2025,
Volume and Issue:
15(3), P. 137 - 137
Published: Feb. 23, 2025
Curcumin
(CU,
turmeric),
a
polyphenolic
phytochemical
that
is
largely
used
as
food
spice,
has
benefits
for
human
health,
which
have
led
to
increased
interest
in
its
therapeutic
applications
and
analysis
from
different
matrices.
The
two
guaiacol
moieties
of
CU
are
responsible
antioxidant
properties
allow
voltammetric
quantification.
Cyclic
differential
pulse
voltammetry
(DPV)
investigations
at
single-use
pencil
graphite
electrode
(PGE)
emphasized
complex
pH-dependent
processes,
involving
an
equal
number
protons
electrons.
Theoretical
calculations
predicted
folded
geometry
the
β-diketone
conformers,
interact
with
PGE
surface,
exposing
electroactive
only
one
aromatic
ring.
Gibbs
energy
variations
structures
involved
electro-oxidation
theoretical
electrochemical
potential
values
were
calculated.
CU’s
DPV
cathodic
peak
intensity
recorded
HB-type
0.05
mol
×
L−1
H2SO4
varied
linearly
range
5.00
10−8–5.00
10−6
CU.
method’s
detection
quantification
limits
2.12
10−8
6.42
L−1,
respectively.
practical
applicability
developed
method,
successfully
tested
by
assessment
dietary
supplements,
provided
recovery
99.28
±
2.04%.
Journal of Computational Chemistry,
Journal Year:
2025,
Volume and Issue:
46(11)
Published: April 24, 2025
ABSTRACT
Within
this
work,
we
present
the
derivation
and
implementation
of
analytical
gradients
for
Gaussian‐switching
(SwiG)
Conductor‐like
Polarizable
Continuum
Model
(CPCM)
with
general
nuclear
coordinate‐dependent
non‐static
radii
used
creation
van
der
Waals‐type
cavities.
This
is
done
using
recently
presented
dynamic
adjustment
continuum
solvation
(
Draco
)
scheme.
allows
efficient
geometry
optimization
reasonable
numerical
Hessian
calculations.
The
derived
gradient
implemented
in
ORCA,
therefore
easily
applicable.
validated
by
comparing
testing
optimizations
on
a
diverse
test
set,
including
small
organic
compounds,
metal‐organic
complexes,
highly
charged
species.
We
additionally
continuity
potential
energy
surface
an
example
where
very
strong
changes
occur.
computational
efficiency
investigated.
Inorganic Chemistry,
Journal Year:
2024,
Volume and Issue:
63(41), P. 19364 - 19374
Published: Sept. 28, 2024
Lanthanides
(Ln)
and
actinides
(An)
have
recently
become
important
tools
in
biomedical
materials
science.
However,
the
development
of
computational
methods
able
to
describe
such
elements
various
environments
has
not
kept
up
with
pace
field.
Addressing
this
challenge,
work
introduces
showcases
an
extension
GFN-FF
An
alongside
a
reparameterization
for
Ln.
This
fills
gap
fast
that
are
out-of-the-box
applicable
large
f-element-containing
systems
thousands
atoms.
We
discuss
charge
model
covalent
topology
setup
showcase
through
applications:
Molecular
dynamics
simulations,
optimization
Ln-containing
biomolecules,
optimizations
several
periodic
structures.
With
presented
improvements,
is
powerful
method
routinely
delivers
robust
accurate
geometries
Ln/An