The
electronic
features
of
perfect
B12N12
nanocages
and
a
group
its
Ni-modified
derivatives,
including
doped
NiB11N12
B12N11Ni,
decorated,
encapsulated
NiB12N12,
have
been
investigated
via
the
DFT
approach.
Ni-modification
causes
remarkable
alteration
in
properties,
especially
NLO
features.
There
are
meaningful
correlations
between
characteristics
dipole
moment
band
gap
studied
species.
Interaction
with
small
molecules
dramatically
affects
electrostatic
characteristic
properties
nanocages.
Depending
on
presence
different
interacting
molecules/
solvents,
second-order
hyperpolarizability
complex
may
become
higher
or
lower
than
non-interacting
nanostructures.
ACS Omega,
Год журнала:
2023,
Номер
8(11), С. 10006 - 10021
Опубликована: Март 7, 2023
Theoretical
studies
on
the
adsorption,
sensibility,
and
reactivity
of
a
boron
nitride
nanocage
decorated
with
Au,
Cu,
Ni,
Os,
Pt,
Zn
metals
as
biosensor
material
were
carried
out
for
adsorption
carboplatin
by
applying
density
functional
theory
computation
at
B3LYP-GD3BJ/def2svp
level
theory.
All
optimized
structures,
well
calculations
regards
studied
objective
including
electronic
properties,
geometry
optimization
parameters,
energy
studies,
natural
bond
orbital
analysis,
topology
sensor
mechanistic
thermodynamic
properties
(ΔG
ΔH),
investigated
herein.
As
result,
noticeable
change
in
gap
surfaces
when
interacting
accounted
surfaces'
reactivity,
stability,
conductivity,
work
function,
overall
ability,
implying
that
are
good
materials
sensing
carboplatin.
Furthermore,
negative
energies
obtained
suggest
surface
has
superior
ability
to
sense
chemisorption
was
seen.
Substantially,
geometric
short
length
after
thermodynamically
spontaneous
reactions,
acceptable
mechanism
results
demonstrate
have
strong
characteristics
ACS Omega,
Год журнала:
2023,
Номер
8(11), С. 9861 - 9872
Опубликована: Март 8, 2023
Theoretical
examination
of
hydroxyurea
adsorption
capabilities
toward
the
cyclodextrin
surface
for
proper
drug
delivery
systems
was
carried
out
utilizing
DFT
simulations.
The
study
aims
to
assess
efficacy
doped
(doped
with
boron,
nitrogen,
phosphorus,
and
sulfur
atoms)
in
increasing
its
stability
efficiency
intermolecular
interactions,
hence
facilitating
optimal
delivery.
energies
were
found
follow
a
decreasing
order
B@ACD-HU>N@ACD-HU>P@ACD-HU>S@ACD-HU
−0.046,
−0.0326,
−0.015,
0.944
kcal/mol,
respectively.
S@ACD-HU
complex,
unlike
previous
systems,
had
physical
energy.
N@ACD-HU
B@ACD-HU
complexes
shortest
bond
lengths
1.42
Å
(N122-C15)
1.54
(B126-C15),
HOMO
LUMO
values
also
high
identical
−6.367
−2.918
eV
(B@ACD-HU)
−6.278
−1.736
(N@ACD-HU),
respectively,
confirming
no
chemical
interaction.
has
largest
energy
gap
4.54
eV.
For
QTAIM
analysis
plots,
maximum
electron
density
ellipticity
index
detected
B@ACD-HU,
0.600
au
(H70-N129)
0.8685
(H70-N129),
but
exhibited
Laplacian
0.7524
a.u
(H133-N122).
fragments'
TDOS,
OPDOS,
PDOS
strong
interaction
greater
than
1,
they
different
Fermi
levels,
highest
value
−8.16
complex.
Finally,
NCI
revealed
that
noncovalent.
According
literature,
van
der
Waals
form
interactions
is
used
forces
cavities.
more
greenish
color
spatial
These
two
have
outperformed
other
resulting
efficient
They
negative
energies,
length,
HOMO/LUMO
gap,
stabilization
energy,
strongest
bonding
effect,
density,
index,
binds
together.
Results in Engineering,
Год журнала:
2023,
Номер
17, С. 100924 - 100924
Опубликована: Янв. 31, 2023
In
recent
years,
the
use
of
drugs-based
compounds
to
inhibit
mild
steel
corrosion
has
grown
significantly.
Clonazepam
stands
out
among
other
drug
based
employed
as
potential
inhibitors.
This
study
investigates
experimental
and
computational
properties
clonazepam
molecule
inhibitor
in
chloride
solution
using
weight
loss,
thermometric,
electrochemical
impedance
spectroscopy,
potentiodynamics
polarization,
surface
imaging,
Density
Functional
Theory,
molecular
dynamic
simulations.
The
findings
demonstrate
that
concentration
is
increased,
inhibition
efficiency
increases,
reaching
a
maximum
90.1%
for
89.2%
thermometric
investigations,
91.4%
85.1%
(potentiodynamics
polarization)
techniques
at
500
ppm.
functions
mixed-type
demonstrated
by
potentiodynamic
polarization
method.
adsorption
followed
Langmuir
isotherm.
barrier
layers
covering
it,
shown
characterization
studies
via
SEM
AFM.
highest
occupied
orbital
(EHOMO),
energy
lowest
unoccupied
(ELUMO),
gap
(ΔE),
chemical
hardness
(η),
softness
(σ),
dipole
moment
(μ)
electronegativity
(Ɛ)
were
all
evaluated
neutral
protonated
forms
respectively.
simulations
evidenced
near
flat
orientation
on
Fe
surface.
