Organic Letters,
Год журнала:
2022,
Номер
24(19), С. 3555 - 3559
Опубликована: Май 6, 2022
Various
energetic
salts
(3a-f)
were
obtained
from
1,3,5-tris[(2H-tetrazol-5-yl)methyl]isocyanurate
(3),
while
N2,N4,N6-tri(1H-tetrazol-5-yl)-1,3,5-triazine-2,4,6-triamine
(5)
and
N,N'-{6-[(1H-tetrazol-5-yl)amino]-1,3,5-triazine-2,4-diyl}bis[N-(1H-tetrazol-5-yl)nitramide]
(6)
cyanuric
chloride
via
a
simple,
efficient
two-step
synthetic
route
inexpensive
starting
materials.
Compounds
3a-f
6
show
excellent
detonation
properties
(VOD
=
7876-8832
m
s-1,
DP
20.73-30.0
GPa),
high
nitrogen
content
(>62%),
positive
heats
of
formation
(205.2-1888.9
kJ
mol-1)
with
thermostability
remarkable
insensitivity.
New Journal of Chemistry,
Год журнала:
2021,
Номер
45(23), С. 10150 - 10159
Опубликована: Янв. 1, 2021
The
evergrowing
demand
for
cleaner,
high-performing
energetic
materials
(EMs)
has
led
to
a
quest
replacement
of
currently
used
toxic
metal-based
traditional
compounds
such
as
lead
azide
and
styphnate.
ACS Applied Materials & Interfaces,
Год журнала:
2021,
Номер
13(24), С. 28390 - 28397
Опубликована: Июнь 9, 2021
The
development
of
energetic
materials
with
high
energy
and
low
sensitivity
has
attracted
immense
interests
due
to
their
widespread
applications
in
aerospace
technology
national
defense.
In
this
work,
a
promising
self-assembly
strategy
was
developed
prepare
three
high-energy
(1–3)
through
the
introduction
oxidant
molecules
into
crystal
voids
parent
materials.
structures
these
new
were
comprehensively
examined
by
infrared
spectroscopy,
nuclear
magnetic
resonance
(NMR)
single-crystal
X-ray
diffraction.
materials,
unique
layer
hcb,
sql,
interrupted
sql
topologies
observed,
which
formed
fused-ring-based
components.
Windows
hexagonal,
square,
rectangular
observed
within
structures,
occupied
H2O2,
NO3–,
ClO4–,
respectively.
Oxidant
interacted
via
hydrogen
bonds
form
Moreover,
property
estimated
computing
methods.
calculation
results
revealed
that
exhibit
excellent
properties.
highest
performance
for
compound
3.
detonation
velocity,
pressure,
specific
impulse
values
up
9339
m·s–1,
42.5
GPa,
308
s,
respectively,
greater
than
those
HMX.
Furthermore,
exhibited
good
sensitivity,
closely
related
structures.
indicated
should
be
method
novel
Engineering,
Год журнала:
2022,
Номер
10, С. 99 - 109
Опубликована: Фев. 24, 2022
Finding
energetic
materials
with
tailored
properties
is
always
a
significant
challenge
due
to
low
research
efficiency
in
trial
and
error.
Herein,
methodology
combining
domain
knowledge,
machine
learning
algorithm,
experiments
presented
for
accelerating
the
discovery
of
novel
materials.
A
high-throughput
virtual
screening
(HTVS)
system
integrating
on-demand
molecular
generation
models
covering
prediction
crystal
packing
mode
scoring
established.
With
proposed
HTVS
system,
candidate
molecules
promising
desirable
are
rapidly
targeted
from
generated
space
containing
25
112
molecules.
Furthermore,
study
structure
shows
that
good
comprehensive
performances
target
molecule
agreement
predicted
results,
thus
verifying
effectiveness
methodology.
This
work
demonstrates
new
paradigm
discovering
can
be
extended
other
organic
without
manifest
obstacles.
Organic Letters,
Год журнала:
2022,
Номер
24(19), С. 3555 - 3559
Опубликована: Май 6, 2022
Various
energetic
salts
(3a-f)
were
obtained
from
1,3,5-tris[(2H-tetrazol-5-yl)methyl]isocyanurate
(3),
while
N2,N4,N6-tri(1H-tetrazol-5-yl)-1,3,5-triazine-2,4,6-triamine
(5)
and
N,N'-{6-[(1H-tetrazol-5-yl)amino]-1,3,5-triazine-2,4-diyl}bis[N-(1H-tetrazol-5-yl)nitramide]
(6)
cyanuric
chloride
via
a
simple,
efficient
two-step
synthetic
route
inexpensive
starting
materials.
Compounds
3a-f
6
show
excellent
detonation
properties
(VOD
=
7876-8832
m
s-1,
DP
20.73-30.0
GPa),
high
nitrogen
content
(>62%),
positive
heats
of
formation
(205.2-1888.9
kJ
mol-1)
with
thermostability
remarkable
insensitivity.
