Crystal Growth & Design,
Год журнала:
2024,
Номер
24(8), С. 3160 - 3169
Опубликована: Апрель 6, 2024
Developing
heat-resistant
explosives
with
excellent
comprehensive
performance
is
currently
a
significant
challenge.
Herein,
series
of
new
energetic
compounds
based
on
pyrazole
and
triazole
were
designed
synthesized.
Their
structures
characterized
by
nuclear
magnetic
resonance
(NMR),
Fourier
transform
infrared
spectroscopy
(FT-IR),
elemental
analysis
(EA),
mass
spectrometry
(MS),
the
four
ion
salts
also
confirmed
single-crystal
X-ray
diffraction.
In
light
crystal
data,
theoretical
calculations
including
Hirshfeld
surfaces,
two-dimensional
(2D)
fingerprint,
interaction
region
indicator
used
to
explain
relationship
between
their
structure,
stability,
safety
studying
intermolecular
hydrogen
bonding
stacking
methods.
thermal
behavior
detonation
have
been
systematically
studied.
NBDAT
its
exhibit
density
ranging
from
1.772
1.901
g
cm–3
velocity
pressure
8234
8812
m
s–1
27.0
31.4
GPa,
respectively.
Among
them,
neutral
has
an
1.851
cm–3,
decomposition
temperature
354.5
°C,
superior
performances
D
=
s–1,
P
30.5
low
sensitivity
IS
40
J,
FS
360
N,
making
it
promising
candidate
replace
1,3,5-triamino-2,4,6-trinitrobenzene
(TATB)
hexanitrostilbene
(HNS)
as
explosives.
The Journal of Organic Chemistry,
Год журнала:
2024,
Номер
89(11), С. 8192 - 8200
Опубликована: Май 23, 2024
The
pursuit
of
heat-resistant
energetic
materials
featuring
high
thermostability
and
energy
has
gained
keen
interest
in
recent
years
owing
to
their
use
coal
mining
aerospace
domains.
In
this
study,
we
synthesized
4-((4,6-diamino-1,3,5-triazin-2-yl)
amino)-1
ACS Applied Materials & Interfaces,
Год журнала:
2024,
Номер
16(36), С. 47429 - 47442
Опубликована: Авг. 30, 2024
Layered
energetic
materials
(LEMs)
can
effectively
balance
energy
and
mechanical
sensitivity,
making
them
a
current
research
focus
in
the
field
of
materials.
However,
influence
layered
stacking
pattern
on
impact
sensitivity
is
still
unclear,
leading
to
lack
advanced
design
strategies
for
high-energy
low-sensitivity
LEMs.
Herein,
we
first
utilize
novel
indicators
such
as
maximum
plane
separation
hydrogen
bond
dimension
perform
high-throughput
screening
over
106
candidate
structures,
resulting
17
target
crystals.
A
systematic
analysis
was
then
conducted
relationships
between
dissociation
(BDE)
weakest
energy-storing
at
molecular
level,
intralayer
(HBE),
sliding
barrier
(SEB)
crystal
level
with
sensitivity.
The
findings
suggest
that
material
have
low
only
if
least
two
three
properties
well,
interlayer
resistance
be
reduced
by
enhancing
intermolecular
interactions,
which
reasonably
explains
experimental
phenomena.
More
importantly,
developed
prediction
model
LEMs
coefficient
determination
0.88.
Additionally,
factors
affecting
HBE
SEB
were
identified,
linear
established
based
molecular-level
feature
variables.
Finally,
new
strategy
designing
proposed,
namely,
empowerment
scale
desensitization
scale.
This
study
integrates
screening,
multilevel
structure–property
relationship
analysis,
mathematical
construction,
offering
perspectives
development
Dalton Transactions,
Год журнала:
2022,
Номер
52(3), С. 747 - 753
Опубликована: Дек. 13, 2022
Various
thermally
stable
energetic
materials
with
high
nitrogen
content,
low
sensitivity
and
better
detonation
performance
were
synthesized.
The
versatile
functionalization
of
1,2,4-triazine
involving
the
introduction
oxadiazole
tetrazole
is
discussed.
All
compounds
fully
characterized
using
IR,
multinuclear
NMR
spectroscopy,
elemental
analysis,
high-resolution
mass
spectrometry.
Compounds
2,
3,
9
12
further
verified
single-crystal
X-ray
analysis.
Compound
can
be
considered
a
melt-cast
explosive
due
to
its
lower
onset
melting
temperature
(112
°C).
velocity,
pressure,
density,
heat
formation
all
synthesized
range
between
7056
8212
m
s-1,
17.57
23.78
GPa,
1.70
1.81
g
cm-1,
43
644
kJ
mol-1,
respectively.
Due
percentage
(53
>72%),
these
molecules
used
in
car
airbag
applications.
thermal
stability
(>220
°C)
sensitivity,
potentially
as
high-performing
secondary
materials.
