Journal of Computational Biophysics and Chemistry,
Год журнала:
2023,
Номер
23(03), С. 417 - 440
Опубликована: Дек. 27, 2023
This
research
investigates
characterization
of
low
lying
excitations
newly
designed
organic
dyes
for
their
local
excited
and
charge
transfer-related
molecular
switching
attributes
such
as
donor-acceptor
relations
against
the
carbazole
bridge.
The
eight
new
dyes,
having
4
symmetrical
(Syn-A-D)
antisymmetric
(Anti-A-D)
arrangements
showed
how
push-pull
effect
can
operate
to
create
transfer
phenomenon.
Their
absorption
energies
(E)
Syn
ranged
from
2.98
eV
4.07
eV,
with
corresponding
wavelengths
(λ
max
)
ranging
304
nm
415
nm.
While
Anti
arrangements,
it
1.62
3.99
λ
values
310-617
Syn-C1
an
ionization
potential
(IP)
6.59
electron
affinity
(EA)
2.04
be
predicted
more
chemically
stable
compared
Anti-C2
IP
5.16
EA
3.86
eV.
Syn-C
also
has
highest
V
oc
(3.24
eV)
P
(22.35
W),
indicating
that
other
dyes.
findings
this
contributed
a
better
understanding
carbazole-based
which
could
have
implications
various
applications,
including
optoelectronics
energy
conversion
devices.
Crystal Research and Technology,
Год журнала:
2023,
Номер
58(11)
Опубликована: Окт. 9, 2023
Abstract
The
photovoltaic
and
optical
properties
of
6,6′‐dibromoindigotin
(
DBI
)
crystal
under
changing
solvent
polarity
are
investigated
through
DFT
analysis.
It
includes
geometry
optimization,
global
reactivity,
UV–vis
analysis,
open
circuit
voltage
V
oc
),
FMOs,
NBO
highest
HOMO‐LUMO
gap
E
value
is
found
for
the
gaseous
phase
(1.82
eV),
while
lowest
dichloro
methane
(1.64
intermediate
values
with
other
solvents.
molecule
has
a
high
IP
2.48
eV,
low
EA
0.74
moderate
polarity,
hardness
η
).
maximum
absorption
wavelengths
λ
max
compound
in
different
solvents
dichloromethane
DMSO
(373
nm),
chloroform
(372
methanol
water
(371
toluene
(367
(356
nm).
Their
range
0.2–0.28
eV.
Among
all,
demonstrates
performance
fill
factor
(FF)
0.8630,
normalized
(Nor.
31.69
J
sc
26.47
mA
cm
−2
.
Toluene
also
shows
promising
results
an
FF
0.8060,
Nor.
19.71
21.19
Water,
although
not
as
effective
solvents,
still
exhibits
respectable
0.8315,
23.96
24.63
Modern Physics Letters B,
Год журнала:
2024,
Номер
39(07)
Опубликована: Май 30, 2024
The
widespread
use
of
nonlinear
optical
(NLO)
materials
for
contemporary
technologies
has
sparked
intense
interest
in
their
production
with
the
creation
a
continuous
endeavor.
In
this
theoretical
study,
we
investigate
NLO
responses
doped
superalkali
(SA)
metal
salts
planar
boron
sheets
(PBSs).
We
consider
four
different
substrates
(B[Formula:
see
text],
B[Formula:
text]F
3
,
and
)
to
create
12
new
surfaces
(1-12)
by
doping
SAs
(Li
2
F,
Li
OF,
O
them.
optimize
geometries
these
analyze
frontier
molecular
orbitals
(FMOs)
natural
bond
(NBO)
obtain
insights
into
global
chemical
reactivity.
also
examined
ranging
as
1.22–[Formula:
3.39–[Formula:
[Formula:
text][Formula:
text]e.s.u.
Our
results
reveal
that
exhibit
stronger
compared
undoped
surfaces,
strongest
response
is
found
-doped
surface.
role
various
segments
FMOs
investigated
using
TDOS
PDOS
spectral
analyses.
To
comprehend
relationship
between
SA
molecule
more
effectively,
non-covalent
interaction
(NCI)
investigation
carried
out.
Additionally,
Time-dependent
DFT
(TD-DFT)
simulations
are
done
UV–Vis
analysis
observe
significant
redshifts
up
1050[Formula:
text]nm.
All
SA-doped
thermodynamically
stable
improved
responses,
so
proposed
be
used
during
construction
advanced
responses.
Heliyon,
Год журнала:
2024,
Номер
10(21), С. e39942 - e39942
Опубликована: Окт. 30, 2024
This
study
investigates
the
impact
of
thermal
decomposition
on
ion
mobility
spectrum
L-alanine
using
spectrometry
(IMS)
and
computational
methods.
By
employing
a
post-injection
delay
system,
we
examined
evolution
peaks
corresponding
to
products
their
interaction
with
protonated
alanine.
Experimental
results
revealed
that
observed
spectra
predominantly
feature
isomers
adduct
ions.
Computational
analysis
Density
Functional
Theory
(DFT)
predicted
thermodynamically
favored
structures
stabilities
these
products.
Findings
indicate
protonation
at
nitrogen
site
in
alanine
is
more
stable
than
oxygen
site,
correspond
adducts
formed
ammonium
Further
investigations
showed
generates
ammonia,
contributing
formation
new
research
provides
insights
into
behavior
amino
acids
under
conditions
implications
for
analytical
chemistry
biochemistry.
Journal of Computational Biophysics and Chemistry,
Год журнала:
2023,
Номер
23(03), С. 417 - 440
Опубликована: Дек. 27, 2023
This
research
investigates
characterization
of
low
lying
excitations
newly
designed
organic
dyes
for
their
local
excited
and
charge
transfer-related
molecular
switching
attributes
such
as
donor-acceptor
relations
against
the
carbazole
bridge.
The
eight
new
dyes,
having
4
symmetrical
(Syn-A-D)
antisymmetric
(Anti-A-D)
arrangements
showed
how
push-pull
effect
can
operate
to
create
transfer
phenomenon.
Their
absorption
energies
(E)
Syn
ranged
from
2.98
eV
4.07
eV,
with
corresponding
wavelengths
(λ
max
)
ranging
304
nm
415
nm.
While
Anti
arrangements,
it
1.62
3.99
λ
values
310-617
Syn-C1
an
ionization
potential
(IP)
6.59
electron
affinity
(EA)
2.04
be
predicted
more
chemically
stable
compared
Anti-C2
IP
5.16
EA
3.86
eV.
Syn-C
also
has
highest
V
oc
(3.24
eV)
P
(22.35
W),
indicating
that
other
dyes.
findings
this
contributed
a
better
understanding
carbazole-based
which
could
have
implications
various
applications,
including
optoelectronics
energy
conversion
devices.
