The Journal of Physical Chemistry Letters,
Journal Year:
2024,
Volume and Issue:
unknown, P. 12628 - 12635
Published: Dec. 17, 2024
Simplified
quantum
chemistry
(sQC)
methods
can
routinely
compute
excited
states
for
very
large
systems
in
an
"all-atom"
fashion.
They
are
viable
alternatives
to
regular
multiscale
schemes.
sQC
have
the
advantage
of
accounting
explicitly
all
environment
at
a
mechanical
(QM)
level.
The
treatment
charge-transfer
is
now
improved
by
native
implementation
range-separated
hybrid
(RSH)
exchange-correlation
functionals
into
eXact
integral
simplified
time-dependent
density
functional
theory
(XsTD-DFT).
After
RSH
XsTD-DFT/TDA
scheme
was
benchmarked,
XsTD-DFT(/TDA)
ultraviolet/visible
absorption,
circular
dichroism
(CD),
and/or
two-photon
absorption
(2PA)
spectra
were
directly
compared
results
experiments
four
challenging
and
increasingly
systems:
eYFP
model
system,
Λ-shaped
multimodular
D-π-A-π-D'-π-A-π-D
chromophore,
mixed
donor/acceptor
ligand
Pd(II)
double
cage
[3BF
Molecules,
Journal Year:
2025,
Volume and Issue:
30(3), P. 584 - 584
Published: Jan. 27, 2025
Contact
electrification
(CE)
spans
from
atomic
to
macroscopic
scales,
facilitating
charge
transfer
between
materials
upon
contact.
This
interfacial
exchange,
occurring
in
solid–solid
(S–S)
or
solid–liquid
(S–L)
systems,
initiates
radical
generation
and
chemical
reactions,
collectively
termed
contact-electro-chemistry
(CE-Chemistry).
As
an
emerging
platform
for
green
chemistry,
CE-Chemistry
facilitates
redox,
luminescent,
synthetic,
catalytic
reactions
without
the
need
external
power
sources
as
traditional
electrochemistry
with
noble
metal
catalysts,
significantly
reducing
energy
consumption
environmental
impact.
Despite
its
broad
applicability,
mechanistic
understanding
of
remains
incomplete.
In
S–S
is
primarily
driven
by
surface
charges,
whether
electrons,
ions,
radicals,
on
charged
solid
interfaces.
However,
a
comprehensive
theoretical
framework
yet
be
established.
While
CE
offers
promising
exploring
interplay
triboelectric
via
modulation,
it
faces
significant
challenges
achieving
scalability
optimizing
efficiency.
contrast,
S–L
focuses
electron
critical
step
subsequent
reactions.
approach
notably
versatile,
enabling
bulk-phase
solutions
offering
flexibility
choose
various
solvents
and/or
dielectrics
optimize
reaction
pathways,
such
degradation
organic
pollutants
polymerization,
etc.
The
formation
electrical
double
layer
(EDL),
ion
adsorption
following
transfer,
plays
pivotal
role
CE-Chemical
processes
within
aqueous
systems.
EDL
can
exert
screening
effect
further
thereby
inhibiting
progress.
A
optimization
mechanisms
are
elucidating
pathways
precise
control
over
processes.
foundation
CE-Chemistry,
underpins
development
energy-efficient
environmentally
sustainable
methodologies,
holding
transformative
potential
advancing
innovation.
review
consolidates
recent
advancements,
systematically
classifying
progress
based
configurations
systems
underlying
dynamics.
To
unlock
full
future
research
should
prioritize
strategic
tuning
material
electronegativity,
engineering
sophisticated
architectures,
enhancement
transport
mechanisms,
paving
way
innovations.
Chemistry - A European Journal,
Journal Year:
2024,
Volume and Issue:
unknown
Published: Oct. 24, 2024
Abstract
Buckybowls,
bowl‐shaped
polyaromatic
hydrocarbons,
have
received
intensive
interest
owing
to
their
multifaceted
potentials
in
supramolecular
chemistry
and
materials
science.
Buckybowls
possess
unique
chemical
physical
properties
associated
with
concave
convex
faces.
In
view
of
the
shape
complementarity,
which
is
one
key
factors
for
host‐guest
assembly,
buckybowls
are
ideal
receptors
fullerenes.
fact,
assembly
between
fullerenes
most
active
topics
chemistry,
resulting
show
promising
applications
optoelectronics,
biomaterials,
so
forth.
this
tutorial
review,
we
present
an
overview
progress
on
fullerene
based
over
last
decade.
Advanced Sensor Research,
Journal Year:
2025,
Volume and Issue:
unknown
Published: Feb. 2, 2025
Abstract
Real‐time
monitoring
of
public
safety,
individual
health,
and
environmental
conditions
relies
on
accurate
continuous
data
collected
by
gas
sensors,
which
provide
users
with
cost‐effective
insights
to
support
informed
decision‐making.
This
study
presents
an
innovative
approach
that
simplifies
the
manufacturing
process
nanowire
(NW)‐based
sensors
enabling
direct
electrodeposition
NW
crystals
various
substrates,
such
as
silicon
wafers
polyethylene
terephthalate
(PET).
Copper
7,7,8,8‐Tetracyanoquinodimethane
(CuTCNQ),
a
charge‐transfer
complex,
is
electrodeposited
directly
onto
photolithographically
patterned
interdigitated
triangle‐tip
electrodes
functions
chemiresistive
sensor
responds
ammonia
through
charge
interactions.
The
sensor's
performance
can
be
precisely
controlled
using
electrochemical
techniques,
allowing
for
tailored
sensitivity
across
different
concentration
ranges.
To
enhance
practical
application
this
technology,
flexible,
near‐field
communication‐based
passive
tag
developed
integrating
CuTCNQ
flexible
printed
circuit
board.
device
enables
on‐demand
analysis
operates
battery‐free
wireless
mobile
phone
scanning.
capability
crucial
wearable
or
industrial
devices
aligns
increasing
demand
robust
solutions.
represents
significant
step
forward
in
improving
both
human
health
protection
accessible
efficient
sensing
technology.
The Journal of Organic Chemistry,
Journal Year:
2025,
Volume and Issue:
unknown
Published: Feb. 11, 2025
The
structural
and
photophysical
properties
in
the
halogen
bonding
environment
were
thoroughly
studied
for
a
newly
synthesized
series
of
fluorescent
dyes
their
model
derivatives.
analysis
revealed
that
ground-state
interactions
among
both
are
likewise.
have
push–pull
topology,
there
is
low-lying
charge-transfer
(CT)
excited
state
electronic
structure.
In
order
to
study
effect
intermolecular
on
parameters
CT
state,
palette
solvents
was
used
(C6F6,
C6F5Cl,
C6F5Br,
C6F5I).
Our
studies
weak
between
perfluorohaloarene
solvent
heterocyclic
core
enhances
states.
results
also
demonstrated
position
nitrogen
atom
acceptor
simultaneously
controls
directionality
interaction
influences
emission
wavelength
fluorescence
quantum
yield.
Experimental
data
further
supported
by
quantum-chemical
calculations.
Overall,
establishes
direct
link
topology
moiety
prone
specific
probes.
Chemical Science,
Journal Year:
2025,
Volume and Issue:
unknown
Published: Jan. 1, 2025
Independently
stacked
positively
and
negatively
charged
π-electronic
systems
in
charge-segregated
columnar
structures
are
desired
for
electronic
properties
derived
from
their
electron-deficient
-rich
assembling
states,
respectively.
An
expanded
cation,
benzoporphyrin
AuIII
complex,
was
synthesized
as
the
component
of
ion
pairs
combination
with
counteranions.
In
contrast
to
benzoporphyrin,
which
is
known
its
insolubility
organic
solvents,
bulky
anions
this
study
soluble
common
solvents.
The
formed
assemblies
two
pseudo-polymorphs
single-crystal
less-crystalline
(LeC)
states
based
on
stacking
complex.
XRD
solid-state
NMR
measurements,
along
molecular
dynamics
(MD)
simulation,
revealed
that
LeC
were
by
a
less-ordered
arrangement
constituting
ions
induced
electric
conductivity
observed
assemblies.
Chinese Journal of Chemistry,
Journal Year:
2025,
Volume and Issue:
unknown
Published: March 20, 2025
Comprehensive
Summary
Stimuli‐responsive
organic
luminescent
materials
exhibit
significant
sensitivity
to
various
external
stimuli,
among
which
their
excellent
photosensitivity
is
particularly
prominent.
This
unique
feature
gives
them
great
potential
for
applications.
Herein,
five
small
molecule
emitters
based
on
triphenylamine
derivatives
have
been
synthesized
via
Suzuki‐coupling
reaction.
These
molecules
fluorescence
properties
with
quantum
yields
(
Φ
)
all
reaching
over
90%.
When
irradiated
a
365
nm
UV
lamp,
interesting
photochromic
phenomena
occurred
in
chloroform
solutions.
phenomenon
has
studied
intensively
by
UV‐vis
absorption
and
spectroscopy,
EPR
measurements,
density
functional
theory
calculations,
finally,
the
group
was
used
as
photoinitiation
precursor
electron
donor,
photo‐induced
charge
transfer
complex
(PCTC)
initiated
donor
successfully
constructed.
RSC Advances,
Journal Year:
2025,
Volume and Issue:
15(13), P. 9587 - 9593
Published: Jan. 1, 2025
Two
easily
synthesizable
prenylated
charge
transfer
probes
with
a
terminal
pyridine
unit
were
designed.
The
compounds
differ
based
on
the
nature
of
spacer:
rigid
olefinic
(1)
and
flexible
hydrazo
(2).
Both
show
exclusive
interaction
Hg2+
ions,
leading
to
changes
in
visible
color.
Experimental
analyses
showed
that
compound
1
outperformed
2
terms
sensitivity
(A/A
0
∼
13-fold
vs.
∼2-fold)
detection
limit
(1.2
ppm
5.8
ppm),
attributed
its
linker
enhanced
binding
affinity.
Moreover,
ratiometric
responses
(r
>
0.99)
excellent
selectivity
for
demonstrated.
This
study
highlights
development
robust,
reusable,
cost-effective
tools
mercury
detection,
thus
addressing
critical
environmental
health
concerns
associated
contamination.
Environmental
robustness
was
validated
across
solvents,
counter-ions,
water
mixtures,
decreasing
efficacy
high-water-content
systems
owing
solvation
effects
probe
aggregation.
Mechanistic
studies
confirmed
nitrogen
as
primary
coordination
site
reversible
binding,
enabling
reuse.
Practical
applications
explored
using
paper
strips
modified
probes,
which
facilitated
rapid,
cost-effective,
quantitative
via
image
analysis.