The
level
of
fluoride
ions
(F
-)
in
the
human
body
is
closely
related
to
various
pathological
and
physiological
states,
rapid
detection
F-
important
for
studying
processes
early
diagnosis
diseases.
In
this
study,
detailed
sensing
mechanism
a
novel
high-efficiency
probe
(PBT)
based
on
2-(2'-hydroxyphenyl)-benzothiazole
derivatives
towards
has
been
fully
investigated
density
functional
theory
(DFT)
time-dependent
(TDDFT)
methods.
attacking
O-P
bond
PBT
cleavage
dimethylphosphinothionyl
group,
potential
products
were
evaluated
by
Gibbs
free
energy
spectroscopic
analyses,
which
ultimately
identified
product
as
HBT-Enol1
with
an
intramolecular
hydrogen
bond.
Bond
parameters,
infrared
vibrational
spectroscopy
charge
analysis
indicate
that
enhanced
at
excited
state
(S1),
favoring
proton
transfer
(ESIPT).
mild
barrier
further
evidences
occurrence
ESIPT.
Combined
Frontier-molecular-orbital
(FMO)-analysis,
fluorescence
quenching
was
attributed
photoinduced
electron
(PET)
turn-on
ESIPT
process
HBT-Enol1.
Molecules,
Journal Year:
2023,
Volume and Issue:
28(16), P. 5951 - 5951
Published: Aug. 8, 2023
Inspired
by
the
distinguished
regulated
photochemical
and
photophysical
properties
of
2-(2′-hydroxyphenyl)benzazole
derivatives,
in
this
work,
novel
bis(2′-benzothiazolyl)hydroquinone
(BBTHQ)
fluorophore
is
explored,
looking
at
its
photo-induced
behaviors
associated
with
different
substituted
atomic
electronegativities,
i.e.,
BBTHQ-SO,
BBTHQ-SS
BBTHQ-Se
compounds.
From
structural
changes,
infrared
(IR)
vibrational
variations
simulated
core-valence
bifurcation
(CVB)
indexes
for
dual
hydrogen
bonds
three
BBTHQ
we
see
that
low
electronegativity
could
be
conducive
to
enhancing
bonding
effects
S1
state.
Particularly,
O4-H5⋯N6
BBTHQ-SO
O1-H2⋯N3
BBTHQ-SSe
strengthened
more
intensive
state,
respectively.
Looking
into
charge
recombination
induced
photoexcitation,
confirm
a
favorable
ESDPT
trend
deriving
from
reorganization
regions.
By
constructing
potential
energy
surfaces
(PESs)
along
paths
compounds,
not
only
unveil
stepwise
behaviors,
but
also
present
an
electronegativity-regulated
mechanism.
Molecules,
Journal Year:
2024,
Volume and Issue:
29(7), P. 1541 - 1541
Published: March 29, 2024
The
level
of
fluoride
ions
(F−)
in
the
human
body
is
closely
related
to
various
pathological
and
physiological
states,
rapid
detection
F−
important
for
studying
processes
early
diagnosis
diseases.
In
this
study,
detailed
sensing
mechanism
a
novel
high-efficiency
probe
(PBT)
based
on
2-(2′-hydroxyphenyl)-benzothiazole
derivatives
towards
has
been
fully
investigated
density
functional
theory
(DFT)
time-dependent
(TDDFT)
methods.
attacks
O-P
bond
PBT
cleavage
dimethylphosphinothionyl
group,
potential
products
were
evaluated
by
Gibbs
free
energy
spectroscopic
analyses,
which
ultimately
identified
product
as
HBT-Enol1
with
an
intramolecular
hydrogen
bond.
Bond
parameters,
infrared
vibrational
spectroscopy
charge
analysis
indicate
that
enhanced
at
excited
state
(S1),
favoring
proton
transfer
(ESIPT).
mild
barrier
further
evidences
occurrence
ESIPT.
Combined
frontier
molecular
orbital
(FMO)
analysis,
fluorescence
quenching
was
attributed
photoinduced
electron
(PET)
turn-on
ESIPT
process
HBT-Enol1.
Journal of the Chinese Chemical Society,
Journal Year:
2024,
Volume and Issue:
71(3), P. 292 - 299
Published: Jan. 22, 2024
Abstract
Inspired
by
the
design
of
distinguished
optical
materials,
novel
organic
molecules
exhibiting
excited
state
intramolecular
proton‐transfer
(ESIPT)
characteristics
have
emerged
as
a
prominent
research
topic.
In
this
study,
we
focus
on
investigating
dynamics
2‐(5‐trifluoromethyl‐benzothiazol‐2‐yl)‐4,6‐bis‐trimethylsilanylethynyl‐phenol
(HBT‐TMS),
color‐tunable
multifunctional
ESIPT
emitter.
By
considering
four
different
aprotic
solvents
with
varying
polarities,
confirm
influence
solvent
polarity
photo‐induced
hydrogen
bonding
interactions,
charge
redistribution,
and
associated
phenomena.
Through
comparison
quantification
magnitudes
reaction
barriers
in
solvents,
our
findings
suggest
that
highly
polar
facilitate
for
HBT‐TMS
fluorophore.
The Journal of Physical Chemistry A,
Journal Year:
2024,
Volume and Issue:
128(11), P. 2092 - 2102
Published: March 11, 2024
In
view
of
the
application
prospects
in
biomedicine
(E)-1-(4-(diethyla-mino)-2-hydroxybenzylidene)-4,4-dimethylthiosemicarbazide
(DAHTS),
behavior
excited-state
dynamics
and
photophysical
properties
were
studied
using
density
functional
theory/time-dependent
theory
method.
A
series
studies
indicated
that
intramolecular
hydrogen-bond
(IHB)
intensity
DAHTS
was
enhanced
after
photoexcitation.
This
conducive
to
promoting
proton-transfer
(ESIPT)
process.
Combining
analysis
IHB
hole–electron,
it
revealed
molecule
underwent
both
ESIPT
process
twisted
charge-transfer
(TICT)
Relying
on
exploration
potential
energy
surface,
proposed
different
competitive
mechanisms
between
TICT
processes
regulated
by
solvent
polarity.
acetonitrile
(ACN)
solvent,
occurred
first,
later.
contrast,
CYH
first
then
Furthermore,
we
raised
possibility
cause
weak
fluorescence
emission
for
ACN
solvents.
By
dimer
correlation
analysis,
corresponding
components
triple
clearly
assigned,
monomer,
dimer,
isomer
turn.
Our
work
precisely
elucidated
mechanism
attribution
components,
which
provided
valuable
guidance
development
regulation
bioactive
probes
with
multiband
multicolor
characteristics.
Molecules,
Journal Year:
2024,
Volume and Issue:
29(7), P. 1629 - 1629
Published: April 5, 2024
As
reversible
fluorescent
probes,
HTP-1
and
HTP-2
have
favourable
applications
for
the
detection
of
Zn2+
H2S.
Herein,
impact
solvent
on
excited-state
intramolecular
proton
transfer
(ESIPT)
was
comprehensively
investigated.
The
obtained
geometric
parameters
infrared
(IR)
vibrational
analysis
associated
with
hydrogen
bond
(IHB)
indicated
that
strength
IHB
weakened
in
excited
state.
Moreover,
structural
torsion
almost
no
ICT
behaviour
ESIPT
process
did
not
occur
HTP-1.
Nevertheless,
when
7-nitro-1,2,3-benzoxadiazole
(NBD)
group
replaced
H
atom,
enhanced
after
photoexcitation,
which
inhibited
twisting
tetraphenylethylene,
thereby
opening
channel.
Notably,
hole-electron
frontier
molecular
orbitals
revealed
charge
decoupling
effect
reason
fluorescence
quenching
HTP-2.
Furthermore,
potential
energy
curves
(PECs)
more
inclined
to
polar
solvents
than
nonpolar
solvents.
With
a
decrease
polarity,
it
conducive
process.
Our
study
systematically
presents
different
mechanisms
two
probe
molecules
regulated
by
providing
new
insights
into
design
development
novel
probes.
New Journal of Chemistry,
Journal Year:
2024,
Volume and Issue:
48(30), P. 13289 - 13295
Published: Jan. 1, 2024
Two
new
benzobisimidazole
platforms
incorporating
7-hydroxyquinoline
moieties
were
synthesized
and
characterized
to
explore
potential
multiple
proton
transfer
processes.
