International Journal of Quantum Chemistry,
Год журнала:
2024,
Номер
124(23)
Опубликована: Ноя. 20, 2024
ABSTRACT
A
new
series
of
ladder‐type
heteroarenes
electro‐optic
(EO)
chromophores
based
on
unique
fused
oligothiophene,
oligofuran,
and
oligopyrrole
bridge
with
a
strong
push–pull
effect
were
designed,
their
distinctive
electric
structure
nonlinear
optical
(NLO)
properties
investigated
by
multiple
methods,
including
DOS
analysis,
CPKS
method,
SOS
model,
TSM
hyperpolarizability
density
analysis.
Interestingly,
it
is
found
that
the
introduction
different
strengths
donor
acceptor
moieties,
nature
bridge,
medium
polarity
play
critical
roles
in
achieving
ultra‐large
hyperpolarizabilities.
Encouragingly,
DN1‐6Fu‐AS1
DN1‐6Py‐AS1
both
exhibit
β
prj
values
(up
to
12965.5
×
10
−30
esu)
tot
value
13238.2
esu),
owing
exceptionally
low
transitions
energy
large
variation
dipole
moment.
The
DO2‐6Fu‐AO2,
DO2‐6Th‐AO2,
DO2‐6Fu‐AS1,
DO2‐6Th‐AS1,
very
deep
HOMO
levels,
which
are
expected
have
superior
air
stability
effectively
prevent
leakage
currents.
Hirshfeld
surface
analysis
interaction
region
indicator
employed
explore
noncovalent
interactions
dimer.
DO2‐6Fu‐AS1
DO2‐6Py‐AS1
show
outstanding
electro‐optical
Pockels
effect,
DN1‐6Fu‐AO2
SHG
responses.
These
brand‐new
push‐pull
promising
candidates
for
chip‐scale
EO
modulators,
electronic
photonic
devices
emerging
communication,
energy,
analog,
digital
technologies.
ACS Omega,
Год журнала:
2023,
Номер
8(25), С. 22673 - 22683
Опубликована: Июнь 12, 2023
Organic
compounds
exhibit
significant
nonlinear
optical
(NLO)
properties
and
can
be
utilized
in
various
areas
like
parameters,
fiber
optics,
communication.
Herein,
a
series
of
chromophores
(DBTD1-DBTD6)
with
an
A-π1-D1-π2-D2
framework
was
derived
from
prepared
compound
(DBTR)
by
varying
the
structure
π-spacer
terminal
acceptor.
The
DBTR
its
investigated
were
optimized
at
M06/6-311G(d,p)
level
theory.
Frontier
molecular
orbitals
(FMOs),
properties,
global
reactivity
parameters
(GRPs),
natural
bonding
orbital
(NBO),
transition
density
matrix
(TDM),
electrostatic
potential
(MEP),
population
analysis
(NPA)
accomplished
abovementioned
to
describe
NLO
findings.
DBTD6
has
lowermost
band
gap
(2.131
eV)
among
all
compounds.
decreasing
order
highest
occupied
orbital-lowest
unoccupied
(HOMO-LUMO)
energy
values
>
DBTD1
DBTD2
DBTD3
DBTD4
DBTD5
DBTD6.
NBO
carried
out
noncovalent
interactions
such
as
conjugative
electron
delocalization.
From
examined
substances,
showed
λmax
value
593.425
nm
(in
gaseous
phase)
630.578
chloroform
solvent).
Moreover,
βtot
⟨γ⟩
amplitudes
noticed
relatively
greater
1.140
×
10-27
1.331
10-32
esu,
respectively.
So,
these
outcomes
disclosed
that
depicted
linear
comparison
other
designed
compounds,
which
underlines
it
could
make
contribution
hi-tech
devices.
New Journal of Chemistry,
Год журнала:
2024,
Номер
48(6), С. 2689 - 2706
Опубликована: Янв. 1, 2024
A
series
of
novel
2,7-naphthyridine
derivatives
were
designed
with
potential
applications
in
optical
switching.
The
electronic
properties
and
nonlinear
the
compounds
extensively
studied
using
DFT.
