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:
2024,
Volume and Issue:
29(2), P. 461 - 461
Published: Jan. 17, 2024
The
impact
of
the
chalcogen
atomic
electronegativity
(O,
S,
and
Se
atoms)
new
organic
molecules
on
excited-state
dynamical
reactions
is
self-evident.
Inspired
by
this
kind
distinguished
photochemical
characteristic,
in
work,
we
performed
a
computational
investigation
chalcogen-substituted
3,6-bis(4,5-dihydroxyoxazo-2-yl)benzene-1,2-diol
(BDYBD)
derivatives
(i.e.,
BDYBD-O,
BDYBD-S,
BDYBD-Se).
In
paper,
pay
close
attention
to
characteristic
BDYBD
that
contain
intramolecular
double
hydrogen
bonds
(O1-H2···N3
O4-H5···N6).
main
goal
study
was
explore
how
changes
affect
way
interact
excited
transfer
protons.
We
go
into
further
detail
text
paper.
By
fixing
our
geometrical
variations
infrared
(IR)
vibrational
spectra
between
S
Previous
studies
have
shown
that
the
probe
(P1)
based
on
fluorescent
dye
1,3-bis(bispyridin-2-ylimino)isoindolin-4-ol
(BBYI1)
is
selective
and
sensitive
to
hydrogen
peroxide
(H2O2).
In
this
work,
molecules
with
different
substituents
were
designed
BBYI1,
effects
of
excited
state
intramolecular
proton
transfer
(ESIPT)
process
BBYI1
derivatives
theoretically
revealed
by
density
functional
theory
(DFT)
time-dependent
(TDDFT).
By
calculating
Gibbs
free
energy
ESIPT
reaction,
it
was
found
barrier
reaction
decreases
when
substituent
an
electron-donating
group;
whereas,
electron-withdrawing
group
makes
increase.
The
intrinsic
mechanism
influence
groups
discussed
from
perspectives
bond
initial
dissociative
bonding
means
hydrogen-bonding
analyses,
reduced
gradient
(RDG)
analysis,
natural
population
analysis
(NPA).
Frontier
molecular
orbital
(FMOs)
results
elucidates
non-fluorescence
property
due
twisted
charge
(TICT)
resulting
a
torsion
conformation,
fluorescence
turn-on
upon
recognition
H2O2
product
following
ESIPT.
summary,
present
work
may
provide
theoretical
basis
for
design
synthesis
more
ESIPT-based
probes
detection.
Molecules,
Journal Year:
2024,
Volume and Issue:
29(13), P. 2957 - 2957
Published: June 21, 2024
Inspired
by
the
outstanding
nature
of
flavonoid
derivatives
in
fields
chemistry
and
medicine,
this
work
we
mainly
focus
on
exploring
photo-induced
properties
novel
Et
Molecular Physics,
Journal Year:
2024,
Volume and Issue:
unknown
Published: Dec. 15, 2024
In
view
of
the
distinguished
photochemical
and
photobiological
characteristics
2-Benzooxazol-2-yl-5-diethylamino-phenol
(BYDP)
its
derivatives,
herein,
we
mainly
focus
on
probing
into
excited-state
behaviours
three
chalcogen
element
substituted
BYDP
derivatives
(i.e.
BYDP-O,
BYDP-S
BYDP-Se).
For
these
different
fluorophores,
detangle
effects
atomic
electronegativity
charge
recombination
related
to
oxygen
elements
in
intramolecular
proton-transfer
(ESIPT)
processes.
Because
low
potential
energy
barriers,
confirm
that
ESIPT
is
controlled
by
electronegativity.
We
sincerely
hope
our
work
could
provide
a
theoretical
reference
for
proving
this
novel
mechanism
experimentally.
