In
this
study,
we
synthesized
trifluoromethyl-substituted
bis-triazole
nitrogen-rich
compounds
(3–5)
using
a
simple,
cost-effective
method.
The
newly
made
were
characterized
NMR,
IR,
elemental
analysis,
TGA-DSC,
and
single-crystal
X-ray
diffraction
(for
3
4).
They
demonstrated
high
density
(1.82–1.92
g
cm–3),
moderate
detonation
performance
(7567–7905
m
s–1),
good
thermal
stability
(146–215
°C),
low
sensitivity
to
impact
(40
J)
friction
(360
N),
offering
potential
nature
as
cationic
component
in
energetic
salts,
defense,
civilian
applications.
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
Dalton Transactions,
Год журнала:
2024,
Номер
53(30), С. 12641 - 12648
Опубликована: Янв. 1, 2024
An
advanced
tetracyclic
heat-resistant
explosive
compound
3
with
high
thermal
stability
and
good
detonation
performance
was
prepared
by
introducing
a
high-energy
bis(4-nitropyrazole)
bridge
between
two
4
H
-1,2,4-triazole-3,4-diamine
frameworks.
The Journal of Physical Chemistry A,
Год журнала:
2025,
Номер
unknown
Опубликована: Янв. 6, 2025
Photolysis
of
energetic
materials
offers
safer
and
more
controllable
advantages
compared
to
traditional
ignition
methods.
Tracking
the
group
electron
dynamics
during
photolysis
is
currently
a
hot
challenging
topic.
In
this
work,
we
used
time-dependent
density
functional
theory
(TDDFT)
study
high-order
Harmonic
generation
(HHG)
induced
by
strong
laser
interaction
with
an
isolated
CH
Scientific Reports,
Год журнала:
2025,
Номер
15(1)
Опубликована: Апрель 1, 2025
Impact
sensitivity
is
a
critical
property
of
energetic
molecules,
indicating
their
tendency
to
react
when
subjected
mechanical
stimuli
such
as
impact.
Nitro
compounds
are
widely
used
explosives
across
industrial,
military,
and
civilian
applications,
making
safe
handling
significant
concern
for
engineers
scientists
working
with
these
materials.
Predicting
whether
molecule
has
the
potential
pose
safety
risks
therefore
great
importance.
This
study
aimed
develop
QSPR
model
predicting
impact
404
nitro
using
Monte
Carlo
algorithm
implemented
in
CORAL-2023
software.
The
Simplified
Molecular
Input
Line
Entry
System
(SMILES)
was
employed
represent
molecular
structures,
while
correlation
weight
descriptors
were
computed.
Four
target
functions
(TF0,
TF1,
TF2,
TF3)
generate
robust
models.
first
applied
optimization
without
inclusion
IIC
(information
index
correlation)
or
CII
(correlation
information);
second
incorporated
IIC;
third
CII;
fourth
both
CII.
Comparative
statistical
analyses
indicated
that
integrating
demonstrated
superior
predictive
performance,
best
results
observed
split
2
(R2Validation
=
0.7821,
IICValidation
0.6529,
CIIValidation=0.8766,
Q2Validation
0.7715,
[Formula:
see
text]
0.7464).
International Journal of Quantum Chemistry,
Год журнала:
2025,
Номер
125(9)
Опубликована: Апрель 22, 2025
ABSTRACT
In
the
present
study,
a
novel
strategy
for
constructing
new
cage
energetic
compounds
with
both
high
energy
and
low
sensitivity
was
proposed.
That
is
to
use
3D
nitrogen‐rich
compound
as
core
parent
molecule
set
basis
obtaining
energy,
followed
by
introduction
of
moderate
number
nitro
groups
into
cage,
which
are
linked
carbon
atoms
further
improve
without
increasing
obviously
controlling
reaction
difficulty
caused
too
many
possible.
The
amino
were
introduced
structure
also
adjust
balance
sensitivity.
Finally,
more
importantly,
formation
nitro/amino
achieved
synchronously
typical
attractive
one‐step
(The
Diels–Alder
reaction)
possesses
100%
atomic
efficiency.
Based
on
this
strategy,
six
series
amino‐substituted
azoles
used
dienes
react
different
dienophiles
like
tetranitroethylene
(TNE)
form
final
products.
From
theoretical
investigation
results,
five
optimal
(PA0,
PB0,
PC0,
PE0,
PE1)
barrier
(11.2–31.6
kcal/mol)
may
CL‐20
TNT
together,
have
been
screened
out
advanced
successfully.
This
study
provide
feasible
unique
perspective
developing
compounds.
Energetic Materials Frontiers,
Год журнала:
2024,
Номер
5(2), С. 112 - 120
Опубликована: Апрель 1, 2024
Polymorphism
is
universal
in
energetic
materials
(EMs),
which
originated
from
the
differences
of
molecular
conformers
and
stacking
mode.
The
polymorphic
transition
may
lead
to
change
crystal
structure
properties
EMs.
In
this
work,
β-Hx2TNBI·2H2O
(β-1)
was
successfully
synthesized
through
solvent-induced
conformational
Hx2TNBI·2H2O.
From
perspective
quantum
chemistry
dynamics,
changes
caused
by
different
conformations
are
discussed
detail,
leads
difference
results
show
that
β-1
featured
wave-like
stacking,
making
it
less
sensitive
external
mechanical
stimuli
than
α-Hx2TNBI·2H2O
(α-1)
(α-1:
IS
>
6
J,
FS
288
N;
β-1:
20
360
N).
α-1
better
aromaticity,
gives
higher
thermal
stability
Td
=
186
°C;
146
°C).
Simultaneously,
compared
with
β-1,
has
density
detonation
performance.
This
work
provides
a
new
effective
way
safety
CrystEngComm,
Год журнала:
2023,
Номер
25(46), С. 6449 - 6454
Опубликована: Янв. 1, 2023
The
two
ECPs
were
prepared
using
2-imidazolidone
as
a
ligand,
and
the
structure–activity
relationship
was
studied.
ECCs-1
possesses
higher
density,
enhanced
detonation
performance,
mechanical
insensitivity.
