Energies,
Год журнала:
2024,
Номер
17(23), С. 6126 - 6126
Опубликована: Дек. 5, 2024
We
performed
a
theoretical
investigation
of
the
fluorinated
compounds’
morphology
and
stability.
The
research
was
conducted
using
widely
adopted
DFT
approach,
specifically
B3LYP
method
cc-pVTZ
basis
set,
aiming
to
design
high-energy
materials
that
exhibit
low
sensitivity,
toxicity,
instability,
reduced
proneness
decomposition
or
degradation
over
short
period.
In
paper,
we
presented
results
for
compounds
whose
total
energy
is
lowest.
Their
thermal
chemical
stability
evaluated
based
on
indicators
such
as
cohesion,
hardness,
softness.
oxygen–fluorine
balance
assessed
determine
sensitivity
these
advanced
materials.
density,
detonation
pressure,
velocity
selected
conformers
were
theoretically
obtained
reveal
influence
-CF3,
-OCF3,
cyclic
-O(CF2)nO-
fragments
energetic
properties
nitroaromatics
well
their
resistance
shock
stimuli.
enable
prediction
achieve
favorable
between
power
Based
achieved,
put
forward
CF3N2,
OCF3N2,
C2F6N2,
1CF2N2/O2CF2N2,
2CF4N2/O2C2F4N2
practical
usage
because
possess
greater
compared
tetryl
better
explosive
than
TNT.
The Chemical Record,
Год журнала:
2023,
Номер
23(9)
Опубликована: Июнь 2, 2023
Abstract
Molecules
featuring
fluorine‐containing
functional
groups
exhibit
outstanding
properties
with
high
density,
low
sensitivity,
excellent
thermal
stability,
and
good
energetic
performance
due
to
the
strong
electron‐withdrawing
ability
density
of
fluorine.
Hence,
they
play
a
pivotal
role
in
field
materials.
In
light
current
theoretical
experimental
reports,
this
review
systematically
focuses
on
three
types
materials
possessing
F‐
NF
2
‐
substituted
trinitromethyl
(C(NO
)
F,
C(NO
),
trifluoromethyl
group
(CF
3
difluoroamino
pentafluorosulfone
(NF
,
SF
5
investigates
synthetic
methods,
physicochemical
parameters,
each.
The
incorporation
moieties
is
critical
for
development
novel
energy
materials,
rapidly
being
adopted
design
The Journal of Organic Chemistry,
Год журнала:
2023,
Номер
89(1), С. 174 - 182
Опубликована: Дек. 11, 2023
A
majority
of
known
and
newly
synthesized
energetic
materials
comprise
polynitrogen
or
nitrogen–oxygen
heterocycles
with
various
explosophores.
However,
available
structural
combinations
these
organic
scaffolds
are
finite
about
to
reach
their
limits.
Herein,
we
present
the
design
synthesis
a
series
sulfur-containing
polyazole
structures
comprising
1,3,4-thiadiazole
furazan
rings
linked
by
C–C
bonds
enriched
nitro
azo
functionalities.
In
terms
detonation
performance,
all
1,3,4-thiadiazole-furazan
assemblies
(D
=
7.7–7.9
km
s–1;
P
26–28
GPa)
lie
between
powerful
explosive
TATB
8.0
31
melt-cast
material
TNT
6.9
23
GPa).
series,
azo-bridged
derivative
5
seems
be
most
practically
interesting,
as
it
combines
relatively
high
performance
7.9
28
GPa),
very
thermal
stability
(271
°C),
insensitivity
friction.
By
functional
properties,
outperforms
benchmark
heat-resistant
hexanitrostilbene
(HNS).
To
best
our
knowledge,
this
is
first
example
an
alliance
rare
case
high-energy
materials,
which
can
certainly
considered
evolutionary
step
in
science.
Defence Technology,
Год журнала:
2024,
Номер
unknown
Опубликована: Апрель 1, 2024
The
present
work
aims
to
stabilize
the
room
temperature
allotropic
transition
of
ammonium
nitrate
(AN)
particles
utilizing
a
microencapsulation
technique,
which
involves
solvent/non-solvent
in
nitrocellulose
(NC)
has
been
employed
as
coating
agent.
SEM
micrographs
revealed
distinct
features
both
pure
AN
and
NC,
contrasting
with
irregular
granular
surface
topography
coated
particles,
demonstrating
adherence
NC
on
surface.
Structural
analysis
via
infrared
spectroscopy
(IR)
demonstrated
successful
association
slight
shifts
observed
IR
bands
indicating
interfacial
interactions.
Powder
X-ray
Diffraction
(PXRD)
further
elucidated
structural
changes
induced
by
process,
revealing
that
altered
crystallization
pattern
its
form.
Thermal
demonstrates
profiles
for
AN,
sample
exhibits
increase
an
enthalpy
decrease
6
°C,
36%,
respectively.
Furthermore,
presence
alters
intermolecular
forces
within
composite
system,
leading
reduction
melting
∼39%
compared
AN.
thermal
decomposition
shows
two-step
thermolysis
process
significant
released
heat
about
78%
accompanied
activation
barrier
thermolysis,
stabilized
reactivity
AN-NC
particles.
These
findings
highlight
synergistic
effect
contributed
reactive
stabilization
proving
potential
application
NC-coated
strategically
advantageous
oxidizer
solid
propellant
formulations.
ACS Applied Materials & Interfaces,
Год журнала:
2023,
Номер
15(41), С. 48346 - 48353
Опубликована: Окт. 6, 2023
The
development
of
novel,
environmentally
friendly,
and
high-energy
oxidizers
remains
interesting
challenging
for
replacing
halogen-containing
ammonium
perchloride
(AP).
trinitromethyl
moiety
is
one
the
most
promising
substituents
designing
density
oxidizers.
In
this
study,
a
backbone
isomerization
strategy
was
utilized
to
manipulate
properties
10
nitro
group-substituted
bipyrazoles
containing
largest
number
groups
among
bis-azole
backbones
so
far.
Another
advanced
oxidizer,
3,3',5,5'-tetranitro-1,1'-bis(trinitromethyl)-1H,1'H-4,4'-bipyrazole
(3),
designed
synthesized.
Compared
isomer
4,4',5,5'-tetranitro-2,2'-bis(trinitromethyl)-2H,2'H-3,3'-bipyrazole
(4)
(Td
=
125
°C),
3
possesses
better
thermostability
156
which
close
that
dinitramide
(ADN)
159
it
mechanical
sensitivity
(impact
(IS)
13
J
friction
(FS)
240
N)
than
4
(IS
9
FS
215
N),
thereby
demonstrating
perspective
practical
applications.
Journal of Heterocyclic Chemistry,
Год журнала:
2024,
Номер
61(5), С. 713 - 722
Опубликована: Март 5, 2024
Abstract
New
promising
energetic
materials
comprised
of
1,2,4‐triazole
and
furoxan
rings
bearing
explosophoric
nitro
group
were
rationally
designed
synthesized.
All
newly
prepared
compounds
thoroughly
characterized
their
physicochemical
properties
estimated.
In
the
synthesized
series,
(1,2,4‐triazolyl)furoxan
4
is
completely
insensitive
to
impact
friction
possesses
good
detonation
performance
(D
=
8.4
km
s
−1
;
P
33
GPa)
enabling
its
further
exploration
as
a
high‐energy
material.
Patai's chemistry of functional groups,
Год журнала:
2025,
Номер
unknown, С. 1 - 46
Опубликована: Янв. 11, 2025
Abstract
The
incorporation
of
explosophoric
functional
groups
containing
fluorine
has
been
found
to
enhance
the
overall
energetic
characteristics
heterocycles.
Fluorine‐containing
compounds
have
extensively
investigated
as
potential
high‐energy
materials.
Compared
nitrogen‐rich
heterocycles
lacking
fluorine,
those
exhibit
superior
properties
owing
their
higher
density
and
enhanced
stability.
By
combining
with
that
contain
numerous
advanced
high
energy
materials
(HEDMs)
synthesized.
This
review
is
an
overview
recent
progress
in
design
fluorine‐containing
compounds,
encompassing
data
on
synthesis
methods,
physical
attributes,
detonation
wherever
possible.
Owing
synthetic
exceptional
properties,
hold
great
for
development
highly
both
civilian
military
applications.
