The
selectivity
of
novel
chemosensor,
based
on
modified
nitrobenzofurazan
(thereafter,
named
NBD-Morph),
has
been
investigated
for
heavy
metal
cations
(Co2+,
Pb2+,
Mg2+,
Ag+,
Cu2+,
Hg2+,
Ni2+,
and
Zn2+)
Detection.
ligand
NBD-Morph
was
characterized
through
spectroscopic
techniques
including
FT-IR
1H-NMR.
vibrational
frequencies
measured
in
the
proton
NMR
(1H)
chemical
shifts
were
accurately
predicted
employing
density
functional
theory
(DFT)
at
B3LYP
level
theory.
Additionally,
structural,
electronic,
quantum
properties
studied
discussed.
DFT
calculations
also
carried
out
to
investigate
complex
formation
ability
with
Co2+,
Ni2+
or
Zn2+
cations.
adsorption
energies
all
possible
conformations
are
compared
it
is
deduced
that
more
sensitive
selected
However,
evaluation
their
reactivity
using
QTAIM
topological
parameters
demonstrated
greater
complexation
toward
Cu2+
than
those
formed
by
Pb2+
Ag+.
Further,
molecular
electrostatic
potential
(MEP),
Hirshfeld
surfaces,
associated
2D-
fingerprint
plots
applied
a
detailed
study
H-bonding
donor-acceptor
NBD---X
(X=Pb2+,
Ag+
Ni2+)
complexes.
electron
localization
function
(ELF)
localized-orbital
locator
(LOL)
generated
charge
transfer
interactions
inside
electrochemical
analysis
supports
theoretical
findings
predicting
sensory
towards
Ultimately,
NBD-Ni2+
particularly
promoted
as
good
performance
sensor.
The Journal of Physical Chemistry A,
Journal Year:
2023,
Volume and Issue:
127(47), P. 9895 - 9910
Published: Nov. 16, 2023
In
this
study,
we
report
on
the
green
fluorescence
exhibited
by
nitrobenzofurazan-sulfide
derivatives
(NBD-Si,
i
=
1–4).
The
optical
responses
of
these
studied
compounds
in
a
polar
methanol
solvent
were
simulated
use
time-dependent
density
functional
theory
(TD-DFT)
employing
Becke-3-Parameter-Lee–Yang–Parr
(B3LYP)
along
with
6-31G(d,p)
basis
set.
computed
energy
and
oscillator
strength
(f)
results
complement
experimental
results.
band
gap
was
calculated
as
difference
between
lowest
unoccupied
molecular
orbital
(LUMO)
highest
occupied
(HOMO).
Additionally,
states
(DOS)
computed,
providing
comprehensive
understanding
fundamental
properties
materials
further
corroborating
data.
When
data
derived
from
ultraviolet/visible
(UV/visible)
spectroscopic
techniques
those
spectra
are
analyzed,
extracted
values
match
up
adequately.
addition,
NBD-sulfide
exhibit
large
Stokes
shift
to
85
nm
solvent.
They
hypothesized
represent
novel
paradigm
excited-state
intramolecular
charge
transfer
(ICT).
To
understand
intrinsic
NBD-Si
materials,
an
ICT
identified,
its
direction
within
molecule
evaluated
using
ratio
βvect
βtotal,
nonlinear
(NLO)
properties.
Moreover,
reduced
gradient
(RDG)-based
noncovalent
interactions
(NCIs)
employed
characterize
type
interactions.
Furthermore,
identified
categorized
Quantum
Theory
Atoms
Molecules
(QTAIM)
analysis.
Ultimately,
combination
Hirshfeld
surface
analysis
DFT
calculations
utilized
enhance
characterization
rationalization
NCIs.
Colloids and Surfaces A Physicochemical and Engineering Aspects,
Journal Year:
2024,
Volume and Issue:
686, P. 133442 - 133442
Published: Feb. 8, 2024
This
study
focuses
on
the
experimental
thermal
response
analysis
of
a
newly
synthesized
nanocomposite,
denoted
as
HAP/PEG,
containing
Hydroxyapatite-alt-Polyethylene
Glycol.
Complementary
data
obtained
from
density
functional
theory
(DFT)
studies
afford
insights
into
structural
and
optoelectronic
properties
nanocomposite
using
6-31
g
(d,
p)
LanL2DZ
basis
sets
in
gas
phase
water.
Reduced
gradient
used
to
identify
non-covalent
interaction
(RDG-NCI).
Intermolecular
interactions
were
quantified
analysed
Hirshfeld
surface
analysis.
Topological
analysis,
including
electron
localization
function
(ELF)
localized
orbital
locator
(LOL)
maps,
reveals
interactions.
The
natural
bond
orbitals
(NBO)
provides
nature
strength
chemical
bonds
within
nanocomposite.
We
computed
significant
nonlinear
optical
(NLO)
characteristics,
dipole
moment
(μ),
polarizability
(α),
anisotropy
(Δα),
well
first
second
order
hyperpolarizabilities
(β
γ)
B3LYP/6-31
g(d,
method.
These
results
demonstrate
that
reported
material
exhibits
high
stability,
tuneable
properties,
potential
serve
an
excellent
second-order
NLO
material.
ACS Omega,
Journal Year:
2024,
Volume and Issue:
9(27), P. 29263 - 29273
Published: June 25, 2024
In
this
work,
we
use
a
combination
of
dispersion-corrected
density
functional
theory
(DFT-D3)
and
the
TiberCAD
framework
for
first
time
to
investigate
newly
designed
synthesized
class
(C6H10N2)[CuCl4]
2D-type
perovskite.
The
inter-
intra-atomic
reorganization
in
crystal
packing
type
interaction
forming
active
area
have
been
discussed
via
Hirshfeld
surface
(HS)
analyses.
A
distinct
charge
transfer
from
CuCl4
[C6H10N2]
is
identified
by
frontier
molecular
orbitals
(FMOs)
states
(DOS).
This
narrow-band
gap
small-molecule
perovskite,
with
an
energy
(Eg)
2.11
eV,
exhibits
higher
fill
factor
(FF
=
81.34%),
leading
open-circuit
voltage
(Voc)
1.738
V
power
conversion
efficiency
(PCE)
approaching
∼10.20%.
between
donor
(D)
acceptor
(A)
results
complex
(CT)
through
formation
hydrogen
bonds
(Cl–H),
as
revealed
QTAIM
analysis.
These
findings
were
further
supported
2D-LOL
3D-ELF
analyses
visualizing
excess
electrons
surrounding
entity.
Finally,
performed
numerical
simulations
solar
cell
structures
using
software.
ACS Omega,
Journal Year:
2023,
Volume and Issue:
9(1), P. 837 - 857
Published: Dec. 15, 2023
In
this
study,
(E)-2-phenyl-N-(thiophen-2-ylmethylene)imidazo[1,2-a]pyrimidin-3-amine
(3)
is
synthesized,
and
detailed
spectral
characterizations
using
1H
NMR,
13C
mass,
Fourier
transform
infrared
(FT-IR)
spectroscopy
were
performed.
The
optimized
geometry
was
computed
the
density
functional
theory
method
at
B3LYP/6-311++G(d,p)
basis
set.
theoretical
FT-IR
NMR
(1H
13C)
analysis
are
agreed
to
validate
structural
assignment
made
for
(3).
Frontier
molecular
orbitals,
electrostatic
potential,
Mulliken
atomic
charge,
electron
localization
function,
localized
orbital
locator,
natural
bond
orbital,
nonlinear
optical,
Fukui
functions,
quantum
of
atoms
in
molecules
analyses
undertaken
meticulously
interpreted,
providing
profound
insights
into
nature
behaviors.
addition,
ADMET
drug-likeness
studies
carried
out
investigated.
Furthermore,
docking
dynamics
simulations
have
been
studied,
indicating
that
an
ideal
molecule
develop
as
a
potential
vascular
endothelial
growth
factor
receptor-2
inhibitor.
Advanced Theory and Simulations,
Journal Year:
2024,
Volume and Issue:
7(8)
Published: June 1, 2024
Abstract
All‐small‐molecule
organic
solar
cells
(ASM‐OSCs)
offer
advantages
like
well‐defined
molecular
structures
and
excellent
reproducibility.
However,
lower
photovoltaic
efficiencies
hinder
their
adoption
due
to
limitations
in
designing
small
electron
donors
(SMEDs)
with
optimal
energy
levels,
light
absorption,
optoelectronic
properties.
The
present
study
addresses
this
gap
by
rationally
a
series
of
SMEDs
(
DBT‐2FA1
DBT‐2FA6
)
through
terminal
acceptors
engineering
into
dibenzothiophene
core
diphenylamine
side
for
potential
applications
ASM‐OSCs.
Density
functional
theory
simulations
are
carried‐out
establish
structure‐property
relationships
based
on
structural,
electrochemical,
photophysical,
charge
transfer
(CT)
Results
show
that
the
exhibit
low‐lying
HOMOs
suitable
level
alignment
benchmark
Y6
acceptor,
promoting
open‐circuit
voltage
separation.
panchromatic
absorption
spectra
covering
Vis‐NIR
region
maximum
harvesting
efficiency
beneficial
high
current‐density
Notably,
push‐pull
mechanism
within
results
dominant
intramolecular
CT
above
70%
excitations.
Whereas,
moderate
variation
dipole
moments
electrostatic
differences
acceptor
material
led
99.9%
intermolecular
CT,
thus
ensuring
robust
exciton
dissociation
efficient
photocurrent
generation.
Overall,
work
provides
molecular‐level
understanding
novel
compatibility
materials
developing
future
high‐performance
