FirePhysChem,
Journal Year:
2022,
Volume and Issue:
3(2), P. 158 - 163
Published: Oct. 9, 2022
Cocrystal
of
2,4,6,8,10,12-hexaazaisowurtzitane/1-methyl-3,4,5-trinitropyrazole
(CL-20/MTNP)
in
a
1:1
molar
ratio
is
promising
energetic
material,
since
it
combines
the
superior
detonation
performance
CL-20
and
good
mechanical
sensitivity
MTNP.
In
order
to
promote
its
progress
practical
use,
rapid,
facile
candidate
large-scale
manufacture
method-spray
drying
was
used
prepare
CL-20/MTNP
cocrystal
this
study.
The
morphology,
crystal
structure
thermodynamic
behavior
resulted
CL-20/MTNP-SD
cocrystal,
raw
materials
prepared
via
solvent
evaporation
method
(CL-20/MTNP-E)
were
systematically
studied
by
scanning
electron
microscopy
(SEM),
X-ray
diffraction
spectroscopy
(XRD)
differential
calorimetry
(DSC),
respectively.
shows
regular
spherical
shape
with
diameter
narrowly
distributed
from
0.2
µm
2
µm.
This
morphology
different
rod-like
CL-20/MTNP-E
cocrystal.
thermal
similar
totally
materials.
Additionally,
initiation
temperature
activation
energy
for
decomposition
are
slightly
lower
than
short
pulse
slapper
cocrystals
have
been
investigated.
spray
endows
ability
being
initiated
short-duration
impulse.
And
impact
initiating
threshold
even
commonly
explosive
2,2′,4,4′,6,6′-hexanitrostilbene
(HNS).
result
evokes
prospective
application
as
an
impulse
shockwave.
Crystal Growth & Design,
Journal Year:
2022,
Volume and Issue:
22(12), P. 7349 - 7362
Published: Oct. 25, 2022
Cocrystal
design
is
an
important
and
well-developed
approach
in
the
pharmaceutical
industry.
Energetic
materials
can
be
thought
of
as
unique
challenging
objects
for
cocrystal
engineering
since
abundant
explosophoric
functionalities
prevent
exploiting
common
supramolecular
synthons.
Screening
formation
using
thermal
analysis
methods
investigated.
A
few
approaches
from
literature
are
combined
a
single
procedure
that
allows
automation,
high-throughput
screening,
usage
milligrams
material.
To
estimate
accuracy
screening
procedure,
we
compiled
available
data
on
213
cocrystals
with
energetic
or
very
similar
to
materials.
The
recommended
detect
75%
cases
(with
no
false
positives),
according
smaller
sample
set
28
cocrystal-forming
systems.
was
then
used
screen
novel
among
several
acidic
materials,
ammonium
hydroxylammonium
salts,
3-nitro-1,2,4-triazole
coformers,
13
were
discovered.
Then,
traditional
solution
eight
prepared,
their
X-ray
structures
reported.
One
discovered,
complex
promising
material,
dihydroxylammonium
5,5′-bistetrazole-1,1′-diolate
(also
known
TKX-50)
18-crown-6,
first
TKX-50
reported
structure
so
far.
Overall,
present
unified
salts;
benchmarking
(energetic
materials)
shows
its
high
performance.
FirePhysChem,
Journal Year:
2023,
Volume and Issue:
4(1), P. 21 - 33
Published: May 25, 2023
In
order
to
discover
of
high-energy
materials
with
characteristics
that
surpass
modern
benchmarks,
it
is
necessary
study
the
widest
range
potential
structures.
The
design
energetic
compounds
using
high-nitrogen
cage
scaffolds
provides
new
opportunities.
One
promising
representatives
polycyclic
multinitragen
cages
hexaazaisowurtzitane,
since
most
powerful
explosive
CL-20
based
on
it.
recent
years,
synthesis
analogues
has
been
actively
developed.
This
review
presents
progress
in
synthesis,
performance
and
structure-property
relationship
for
polynitro
hexaazaisowurtzitanes
over
past
decade.
Acta Crystallographica Section B Structural Science Crystal Engineering and Materials,
Journal Year:
2022,
Volume and Issue:
78(2), P. 133 - 139
Published: Feb. 19, 2022
A
cocrystal
explosive
comprising
2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane
(CL-20)
and
1-methyl-2,4,5-trinitroimidazole
(MTNI)
(molar
ratio,
1:1)
was
synthesized.
The
structure
of
the
characterized
by
single-crystal
X-ray
diffraction.
Its
further
determined
powder
diffraction,
infrared
spectroscopy
differential
scanning
calorimetry
which
showed
that
its
morphology
different
from
mechanical
mixture
two
raw
materials.
decomposition
temperature
is
lower
than
CL-20
MTNI.
calculated
detonation
performance
slightly
HMX,
but
has
excellent
sensitivity
relative
to
CL-20,
even
RDX.
These
features
make
this
ideal
be
used
in
applications
with
low-sensitivity
requirements.
Crystal Growth & Design,
Journal Year:
2019,
Volume and Issue:
19(12), P. 7206 - 7216
Published: Nov. 5, 2019
The
investigation
of
high-nitrogen
compounds
has
been
significant
for
the
evolution
energetic
materials.
Azo-bis-1,2,4-triazole
(aTRz)
can
be
an
excellent
backbone,
owing
to
its
characteristics:
high
heat
formation,
nitrogen
content,
and
plane
structure.
Nevertheless,
aTRz-based
have
rarely
synthesized
using
covalent
modification
method,
owning
decomposition
aTRz
under
harsh
reaction
conditions.
Cocrystallization
widely
used
as
a
mild
efficient
method
modulating
properties
compounds.
In
this
study,
electrostatic
potential
(ESP)
maps
were
theoretical
guidance,
four
cocrystals
obtained
via
cocrystallization.
single-crystal
structures
these
indicated
that
N···H–N
hydrogen
bonds
between
side
atoms
amino
groups
nitro
azole
driving
force
assembly
multimers
with
polynitroazole
Consequently,
formation
self-assembly
was
driven
by
other
weak
van
der
Waals
forces.
detonation
performance
increased
appropriately
selecting
coformers.
Particularly,
when
4-amino-3,5-dinitro-pyrazole
(ADNP)
coformer,
resultant
cocrystal
3
high-energy
density
material
exhibited
density,
velocity
(8329
m
s–1)
pressure
(28.6
GPa).
Thus,
in
cocrystallization
demonstrated
effective
noncovalent
Heliyon,
Journal Year:
2021,
Volume and Issue:
7(7), P. e07531 - e07531
Published: July 1, 2021
Abstract
The
inter-fragment
interactions
at
various
binding
sites
and
the
overall
cluster
stability
of
quinolone
(QNOL),
cinnoline
(CNOL),
quinazoline
(QNAZ),
quinoxaline
(QNOX)
complexes
with
H2O
were
studied
using
density
functional
theory
(DFT)
approach.
adsorption
H-bond
energies,
energy
decomposition
mechanism
was
considered
to
determine
relative
stabilization
status
clusters.
Scanning
tunneling
microscopy
(STM),
natural
bonding
orbitals
(NBO)
charge
expose
electronic
distribution
interaction
between
fragments.
feasibility
formations
also
by
considering
their
thermodynamic
properties.
Results
from
studies
confirmed
actual
molecules
on
studied,
QNOX
clusters
exhibiting
best
adsorptions.
Charge
analysis
(CDA)
revealed
significant
transfer
substrate
fragment
in
most
complexes,
except
QNOL,
CNOL
QNAZ
position
4,
where
much
charges
are
back-donated
substrate.
O---H
bonds
discovered
be
stronger
than
counterpart
N---H
whilst
polarity
indices
as
more
polar
covalent
bonds.
Thermodynamic
considerations
that
formation
process
all
endothermic
(+ve
ΔHf)
non-spontaneous
ΔGf).
New Journal of Chemistry,
Journal Year:
2019,
Volume and Issue:
43(44), P. 17390 - 17394
Published: Jan. 1, 2019
A
novel
microspheric
cocrystal
consists
of
a
1
:
molar
ratio
CL-20
and
2,4-DNI
was
synthesized
by
spray-drying
process,
utilizing
our
self-developed
equipment
which
is
more
economic,
productive
green.
Angewandte Chemie,
Journal Year:
2020,
Volume and Issue:
133(10), P. 5557 - 5564
Published: Dec. 5, 2020
Abstract
Many
energetic
materials
synthesized
to
date
have
limited
applications
because
of
low
thermal
and/or
mechanical
stability.
This
limitation
can
be
overcome
by
introducing
structural
modifications
such
as
a
bridging
group.
In
this
study,
series
1,3,4‐oxadiazole‐bridged
furazans
was
prepared.
Their
structures
were
confirmed
1
H
and
13
C
NMR,
infrared,
elemental,
X‐ray
crystallographic
analyses.
The
stability,
friction
sensitivity,
impact
detonation
velocity,
pressure
evaluated.
hydroxylammonium
salt
8
has
an
excellent
performance
(
D
=9101
m
s
−1
,
P
=37.9
GPa)
insensitive
properties
(IS=17.4
J,
FS=330
N),
which
show
its
great
potential
high‐performance
explosive.
Using
quantum
computation
crystal
structure
analysis,
the
effect
introduction
1,3,4‐oxadiazole
moiety
on
molecular
reactivity
difference
between
sensitivities
stabilities
mono‐
bis‐1,3,4‐oxadiazole
bridges
are
considered.
synthetic
method
for
systematic
study
compounds
provide
theoretical
basis
future
energetics
design.
