RSC Advances,
Journal Year:
2023,
Volume and Issue:
13(36), P. 25391 - 25407
Published: Jan. 1, 2023
Diazomethane
(CH2N2)
presents
a
notable
hazard
as
respiratory
irritant,
resulting
in
various
adverse
effects
upon
exposure.
Consequently,
there
has
been
increasing
concern
the
field
of
environmental
research
to
develop
sensor
material
that
exhibits
heightened
sensitivity
and
conductivity
for
detection
adsorption
this
gas.
Therefore,
study
aims
provide
comprehensive
analysis
geometric
structure
three
systems:
CH2N2@MgO
(C1),
CH2N2@YMgO
(CY1),
CH2N2@ZrMgO
(CZ1),
addition
pristine
MgO
nanocages.
The
investigation
involves
theoretical
employing
DFT/ωB97XD
method
at
GenECP/6-311++G(d,p)/SDD
level
theory.
Notably,
examination
bond
lengths
within
cage
yielded
specific
values,
including
Mg15-O4
(1.896
Å),
Mg19-O4
(1.952
Mg23-O4
thereby
offering
valuable
insights
into
structural
properties
interactions
with
CH2N2
Intriguingly,
after
interaction,
length
variations
were
observed,
exhibiting
shorter
bonds
showcasing
longer
bonds.
Meanwhile,
displayed
bonds,
except
Mg19-O4,
suggesting
increased
stability
due
distances.
further
investigated
electronic
properties,
revealing
changes
energy
gap
influenced
electrical
sensitivity.
Zr@MgO,
CH2N2@MgO,
CH2N2@YMgO,
CH2N2@ZrMgO,
indicating
weak
on
surface.
Conversely,
Y@MgO
showed
decrease
energy,
strong
interaction.
pure
surface
exhibited
ability
donate
accept
electrons,
an
4.799
eV.
Surfaces
decorated
yttrium
zirconium
decreased
energies
highest
occupied
molecular
orbital
(HOMO)
lowest
unoccupied
(LUMO),
well
gap,
Zr@MgO
had
before
adsorption,
but
C1
significantly
higher
implying
also
examined
density
states,
demonstrating
significant
its
surfaces
adsorption.
Moreover,
techniques
employed,
natural
(NBO),
quantum
theory
atoms
molecules
(QTAIM),
noncovalent
interaction
(NCI)
analysis,
which
provided
bonding,
charge
density,
intermolecular
interactions.
findings
contribute
deeper
understanding
sensing
mechanisms
gas
nanocage
surfaces,
shedding
light
conductivity,
recovery
time.
These
results
hold
significance
gas-sensing
applications
basis
exploration
development
field.
Heliyon,
Journal Year:
2023,
Volume and Issue:
9(10), P. e20706 - e20706
Published: Oct. 1, 2023
Despite
the
fact
that
n-corannulene
oligomers
(n
=
1-4)
have
a
variety
of
electronic
and
optical
properties,
including
ability
to
be
tuned
potential
used
as
light-harvesting
materials,
there
has
not
been
computational
assessment
their
structural,
electronic,
properties.
Herein,
evaluation
concerned
materials
regarding
potent
use
in
solar
cell
technology
conducted
via
DFT/CAM-B3LYP
M062X/6-311+G
level
theory.
It
was
observed
calculated
1st
frequency
n-Corannulene
were
144.15,
106.36,
48.96
42.21
respectively.
Notably,
computed
cohesive
energy
value
increased
number
Corannulene
units
increases
while
characteristics
revealed
chemical
activity
structures
rose.
Both
calculation
techniques
demonstrate
HOMO
decreasing
LUMO
based
on
external
electric
field
(EF)
effect.
The
findings
demonstrated
EF
intensity
increases,
gap
(Eg/eV
|EHOMO-ELUMO|)
these
molecular
systems
decreases
which
can
attributed
decrease
electron
transfer
barrier.
4-Corannulene
showed
highest
wave
length
adsorption
for
investigated
compound
at
546.18
nm,
with
oscillator
strength
0.2708
lowest
transition
2.2700
eV,
arising
from
S0-S1
(H-L)
major
percentage
contribution
93.34
%
comparison
compounds.
We
are
hopeful
this
research
will
help
experimental
researchers
understand
n-Corannulene,
specifically
4-corannulene,
powerful
material
applications
ranging
cell,
photovoltaic
properties
many
others.
Chemical Physics Impact,
Journal Year:
2023,
Volume and Issue:
7, P. 100291 - 100291
Published: Aug. 27, 2023
The
concerning
toxicity
associated
with
Hydroxyurea
(HU),
an
anticancer
drug
used
in
cancer
treatment,
has
spurred
significant
attention
within
the
research
community
over
years.
To
address
this
adverse
effect,
there
is
a
critical
need
for
smart
and
targeted
delivery
system
(Nano
carrier)
that
can
effectively
deliver
to
tumor
site
while
minimizing
side
effects
patient.
In
study,
we
employed
density
functional
theory
computations
at
(DFT)/ωB97XD/6-311++G
(d,
p)
level
of
evaluate
adsorption
properties
functionalized
boron-doped
graphene
(BGP)
surfaces,
namely
COOH@BGP,
NH2@BGP,
OH@BGP,
HU
drug.
electronic
analysis
revealed
COOH@BGP/HXU
(M2)
exhibited
most
favorable
reactivity
energy
gap
value
5.3756eV,
making
it
reactive
surface
compared
other
complexes
investigated.
Moreover,
comprehensive
natural
bond
orbital
was
conducted
investigate
hyper-conjugative
effects,
hybridization,
charge
transfer,
H-bonding
interactions
systems
studied.
results
confirmed
following
trend:
HXU-COOH@BGP
>
HXU-OH@BGP
(K2)
HXU-NH2@BGP
(Q2).
Additionally,
topological
(QTAIM)
Non-covalent
interaction
(NCI)
were
performed
ascertain
forces
play.
strongly
support
electrostatic
force
M2
complex,
suggesting
presence
hydrogen
facilitate
doped
surface's
ability
bind
HXU
enhance
smooth
investigated
Furthermore,
studies
negative
values,
indicating
adsorption.
Among
all
analyzed
complexes,
nanocarrier
demonstrated
suitable
characteristics
These
findings
hold
promise
development
efficient
could
potentially
mitigate
treatment
outcomes."
Talanta Open,
Journal Year:
2023,
Volume and Issue:
8, P. 100252 - 100252
Published: Aug. 24, 2023
Recent
attention
has
been
directed
towards
the
role
of
greenhouse
gases,
including
methane
(CH4),
carbon
dioxide
(CO2),
and
ammonia
(NH3),
in
driving
climate
change
global
warming
by
trapping
heat
within
Earth's
atmosphere.
This
ignited
an
escalating
interest
among
researchers
to
devise
sensor
materials
capable
efficiently
detecting
monitoring
these
gases.
Herein,
a
novel
interface
material
composed
boron
(B)
nickel
(Ni)
encapsulated
graphene/PEDOT
matrix
(B_Ni@GP_PEDOT)
was
subjected
comprehensive
simulations
employing
density
functional
theory
(DFT)
at
B3LYP-GD3(BJ)/Def2-SVP
level
theory.
The
primary
objective
assess
potential
B_Ni@GP_PEDOT
capturing
targeted
ruminant
outcomes
molecular
dynamics
unveiled
favorable
interaction
between
all
three
with
CO2
displaying
strongest
attractive
interaction.
Interestingly,
also
revealed
substantial
rise
system
temperature
during
interaction,
indicative
significant
energy
transfer
from
gases
solid
structure.
Furthermore,
insightful
evolution
band
gap
observed,
signifying
increased
stability.
Specifically,
sequence
B_Ni@GP_PEDOT_NH3
<
B_Ni@GP_PEDOT_CH4
B_Ni@GP_PEDOT_CO2
established,
corresponding
ascending
energies
1.30
1.49
1.72
1.78
eV,
respectively.
Intriguingly,
analysis
mechanistic
adsorption
behavior
studied
indicated
varying
degrees
for
adsorption:
B_Ni@GP_PEDOT_NH3,
-0.273,
-0.191,
-0.047
nature
adsorbent
adsorbates
meticulously
explored
using
Quantum
Theory
Atoms
Molecules
(QTAIM)
Non-Covalent
Interaction
(NCI)
analysis,
yielding
that
perfectly
aligned.
observed
have
more
stable
configuration
