Crystal Growth & Design,
Год журнала:
2023,
Номер
23(11), С. 8076 - 8086
Опубликована: Окт. 16, 2023
Polynitrogen
energetic
materials
have
become
an
important
branch
of
high-energy-density
materials.
In
this
work,
a
theoretical
exploration
structures
and
thermal
stability
in
polynitrogen
compounds
N6,
N8,
N10
was
conducted
based
on
synthesized
azide
pentazolate
compounds.
By
employing
wave
function
analyses
kinetic
simulations,
the
equilibrium
geometries,
properties
bonds,
indices
to
represent
aromaticity
were
explored
represented.
addition,
their
crystal
predicted,
decomposition
processes
products
ab
initio
molecular
dynamics
(AIMD)
simulations
transition-state
calculations
carried
out.
Moreover,
barrier
can
be
significantly
increased
by
forming
complexes
with
HMX
CL-20.
Compounds
HMX–1,
HMX–4,
CL-20–1,
CL-20–4
showed
satisfactory
compared
salts.
These
research
results
provide
support
possibilities
for
synthesis
Nature Communications,
Год журнала:
2023,
Номер
14(1)
Опубликована: Ноя. 27, 2023
A
primary
explosive
is
an
ideal
chemical
substance
for
performing
ignition
in
military
and
commercial
applications.
For
over
150
years,
nearly
all
of
the
developed
explosives
have
suffered
from
various
issues,
such
as
troublesome
syntheses,
high
toxicity,
poor
stability
or/and
weak
performance.
Now
we
report
interesting
example
a
with
double
perovskite
framework,
{(C6H14N2)2[Na(NH4)(IO4)6]}n
(DPPE-1),
which
was
synthesized
using
simple
green
one-pot
method
aqueous
solution
at
room
temperature.
DPPE-1
free
heavy
metals,
toxic
organic
components,
doesn't
involve
any
precursors.
It
exhibits
good
towards
air,
moisture,
sunlight,
heat
has
acceptable
mechanical
sensitivities.
affords
performance
on
par
most
powerful
reported
to
date.
promises
meet
challenges
existing
current
explosives,
this
work
could
trigger
more
extensive
applications
perovskite.
Inorganic Chemistry,
Год журнала:
2022,
Номер
61(9), С. 4143 - 4149
Опубликована: Фев. 22, 2022
In
recent
years,
molecular
perovskite
energetic
materials
have
attracted
more
attention
because
of
their
simple
synthesis
processes,
high
thermal
stabilities,
excellent
performances,
and
great
significance
as
a
design
platform
for
materials.
To
explore
the
possibility
application
in
heat-resistant
explosives,
four
silver(I)-based
compounds,
(H2A)[Ag(ClO4)3],
where
H2A
=
piperazine-1,4-diium
(H2pz2+)
PAP-5,
1-methyl-piperazine-1,4-diium
(H2mpz2+)
PAP-M5,
homopiperazine-1,4-diium
(H2hpz2+)
PAP-H5,
1,4-diazabicyclo[2.2.2]octane-1,4-diium
(H2dabco2+)
DAP-5,
were
synthesized
by
one-pot
self-assembly
strategy
structurally
characterized.
The
single-crystal
structures
indicated
that
DAP-5
possess
cubic
while
PAP-H5
possesses
hexagonal
structure.
Differential
analyses
showed
onset
decomposition
temperatures
are
>308.3
°C.
For
PAP-5
they
not
only
exceptional
calculated
detonation
parameters
(D
values
8.961
8.534
km
s-1
P
42.4
37.9
GPa,
respectively)
but
also
proper
mechanical
sensitivity
(impact
sensitivities
≤10
J
3
friction
≤5N
both
DAP-5)
thus
interest
potential
primary
explosive
components.
Dalton Transactions,
Год журнала:
2021,
Номер
50(31), С. 10811 - 10825
Опубликована: Янв. 1, 2021
The
two
isomers
of
nitratoethyl-5H-tetrazole
were
prepared
and
combined
with
different
d-block
transition
metals
anions.
20
energetic
coordination
compounds
(ECCs)
analyzed
the
properties
determined.
Nanotechnology Reviews,
Год журнала:
2022,
Номер
11(1), С. 2141 - 2153
Опубликована: Янв. 1, 2022
Abstract
Cocrystallization
is
an
important
method
to
obtain
high-energy
and
low-sensitivity
explosives.
Therefore,
the
synthesis,
structures,
properties
of
cocrystal
energetic
materials
have
become
a
highly
active
research
topic.
Studying
physical
chemical
by
molecular
dynamics
great
significance
for
in-depth
understanding
design/synthesis
new
materials.
This
review
introduces
dynamics,
synthesized
successfully
date,
application
The
existing
problems
future
development
directions
are
discussed.
We
hope
that
this
will
encourage
researchers
interested
in
field
design
synthesize
low-sensitive
with
practical
value.
Materials Horizons,
Год журнала:
2023,
Номер
10(12), С. 5775 - 5781
Опубликована: Янв. 1, 2023
Exploration
of
advanced
lead-free
primary
explosives
is
a
challenging
issue
in
the
field
energetic
materials.
Herein,
we
designed
and
synthesized
novel
N-rich
copper
bromate
coordination
compound
(ECC)
[Cu(ATRZ)(BrO3)2]n
(BLG-1,
ATRZ:
4,4'-azo-1,2,4-triazole)
by
simple
one-step
reaction.
BLG-1
first
reported
three-dimensional
(3D)
ECC.
Its
interesting
3D
reticular
architecture
contributed
to
its
highest
thermal
decomposition
temperature
(Td:
226
°C)
crystal
density
(ρ:
2.69
g
cm-3)
among
ECCs.
More
importantly,
charge
as
little
3
mg
could
reliably
detonate
compressed
RDX,
1
CL-20.
These
incredible
values
indicated
that
had
an
ultra-powerful
initiating
ability
far
superior
previously
explosives.
improved
mechanical
sensitivities
(IS:
13
J;
FS:
N)
electrostatic
sensitivity
(EDS:
240
mJ)
compared
with
those
typical
lead-based
explosive,
lead
azide
4J;
0.75N;
EDS:
5
mJ).
In
particular,
low
laser-initiation
threshold
mJ
at
808
nm,
suggesting
it
serve
laser-ignitable
explosive.
This
work
suggests
promising
candidate
engreat
practical
application
prospects
for
CrystEngComm,
Год журнала:
2020,
Номер
22(29), С. 4823 - 4832
Опубликована: Янв. 1, 2020
A
computer
simulation
of
cocrystal
structures
[1,2,5]oxadiazolo[3,4-e][1,2,3,4]tetrazine
4,6-dioxide
(FTDO)
with
benzotrifuroxan
(BTF)
in
ratios
(3–1
:
1)
was
performed.
Theoretically
and
experimentally
shown:
a
(3
is
formed.
Crystal Growth & Design,
Год журнала:
2022,
Номер
22(7), С. 4582 - 4591
Опубликована: Июнь 21, 2022
Although
crystal
engineering
strategies
are
generally
well
explored
in
the
context
of
multicomponent
crystals
(cocrystals)
formed
by
neutral
coformers
(molecular
cocrystals),
cocrystals
comprised
one
or
more
salts
(ionic
cocrystals,
ICCs)
understudied.
We
herein
address
design,
preparation,
and
structural
characterization
ICCs
phenolic
moieties,
a
common
group
natural
products
drug
molecules.
Organic
inorganic
bases
were
reacted
with
following
coformers:
phenol,
resorcinol,
phloroglucinol,
4-methoxyphenol,
4-isopropylphenol.
Nine
crystallized,
each
them
sustained
phenol-phenolate
supramolecular
heterosynthon
(PhOH···PhO
CrystEngComm,
Год журнала:
2023,
Номер
25(14), С. 2027 - 2031
Опубликована: Янв. 1, 2023
An
energetic
cocrystal
N
2
H
5
/PDO
(2
:
1),
which
shows
a
lower
sensitivity
and
hygroscopicity
than
detonation
properties
approaching
those
of
RDX,
was
synthesized.
