Journal of the Chinese Chemical Society,
Journal Year:
2021,
Volume and Issue:
68(12), P. 2232 - 2242
Published: Sept. 28, 2021
Abstract
The
optimized
structure,
HOMO‐LUMO
orbital,
molecular
surface
electrostatic
potential
(ESP),
and
thermal
stability
(BDE)
of
30
bridged
bifurazan
derivatives
(BDFD)
were
investigated
by
B3LYP/6–311+G*
method.
And
we
also
evaluated
some
energy
parameters
including
heat
formation
(HOF),
density
(
ρ
),
detonation
velocity
D
pressure
P
impact
sensitivity
h
50%
)
in
detail.
In
terms
the
compounds
this
series:
Coordination
oxygen
is
beneficial
for
obtaining
good
balance.
Substituent
C(NO
2
3
can
improve
density,
HOF,
properties.
Both
bridge
group
N═N
substitution
NHNO
promote
HOF
well.
While
NH
has
a
negative
effect
on
performance.
A4,
B1,
B2,
B4,
C4,
D4,
F4,
H1,
H2
eventually
screened
out
as
promising
nitrogen‐rich
high‐energy
because
their
positive
(687–1,410
kJ/mol),
excellent
(1.89–1.93
g/cm
3),
extraordinary
Q
(1702–1933
cal/g),
outstanding
(9.15–9.74
km/s),
impressive
(38.31–43.67
GPa),
acceptable
sensitivity.
FirePhysChem,
Journal Year:
2021,
Volume and Issue:
2(2), P. 83 - 139
Published: Oct. 1, 2021
Energetic
material
is
a
very
essential
company
of
compounds,
widely
used
in
various
fields,
primarily
the
military
industry
and
space
technologies.
These
compounds
are
unique
that
they
capable
instantly
decomposing
to
release
enormous
energy.
The
chemical
diversity
energetic
organic
constantly
increasing
through
combination
high-nitrogen
frameworks
explosophoric
groups,
which
follows
overall
trend
interest
their
chemistry
applications.
scientific
community
looking
for
more
powerful
less
sensitive
external
impulses
both
civilian
use.
Herein,
detailed
overview
regarding
classic
novel
groups
frameworks,
as
well
description
selected
synthesis
target
has
been
given
time
period
since
2010.
physical
properties
performances
benchmark
prospective
also
collected.
Organic Letters,
Journal Year:
2025,
Volume and Issue:
unknown
Published: Jan. 15, 2025
The
single-atom
skeletal
editing
technology
is
an
efficient
method
for
constructing
molecular
skeletons,
which
has
broad
coverage
in
synthetic
chemistry.
However,
its
potential
the
preparation
of
energetic
heterocyclic
molecules
grossly
underexplored.
In
this
work,
unexpected
one-step
reaction
synthesis
novel
was
discovered
combines
editing,
gem-dinitromethyl
functionalization,
and
zwitterionization
one
step.
demonstrates
high
efficiency
while
maintaining
characteristics
being
mild
facile.
mechanism
verified
by
experimental
evidence
theoretical
calculations.
This
produces
a
molecule
(NPX-04)
with
good
laser
ignition
performance,
indicating
promise
as
laser-sensitive
material.
Molecules,
Journal Year:
2022,
Volume and Issue:
27(15), P. 4775 - 4775
Published: July 26, 2022
In
the
niche
area
of
energetic
materials,
a
balance
between
energy
and
safety
is
extremely
important.
To
address
this
“energy–safety
contradiction”,
cocrystals
have
been
introduced.
The
investigation
synthesis
methods,
characteristics,
efficacy
utmost
importance
for
optimizing
their
design
development.
This
review
covers
(i)
various
methods
cocrystals;
(ii)
discusses
characteristics
such
as
structural
properties,
detonation
performance,
sensitivity
analysis,
thermal
morphology
mapping,
along
with
other
properties
oxygen
balance,
solubility,
fluorescence;
(iii)
performance
respect
to
contents
(detonation
velocity
pressure)
sensitivity.
followed
by
concluding
remarks
together
future
perspectives.
Defence Technology,
Journal Year:
2023,
Volume and Issue:
35, P. 18 - 46
Published: Sept. 11, 2023
From
the
standpoint
of
chemical
structures,
organic
backbones
energetic
materials
can
be
classified
into
aromatic
rings,
nonaromatic
and
open
chains.
Although
category
compounds
exhibits
several
advantages
in
regulation
properties,
heterocycles,
assembling
nitramino
explosophores
with
simple
alkyl
bridges,
still
have
prevailed
benchmark
materials.
The
methylene
bridge
plays
a
pivotal
role
constructions
classic
heterocycle-based
compounds,
e.g.,
hexahydro-1,3,5-trinitro-1,3,5-triazine
(RDX)
octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine
(HMX),
whereas
ethylene
is
core
moiety
state-of-the-art
explosive
2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane
(CL-20).
In
this
context,
it
great
interest
to
employ
practical
bridges
assemble
nitrogen-rich
thereby
expanding
structural
diversity
materials,
bridged
fused
poly-heterocycles.
Furthermore,
alkyl-bridged
poly-heterocycles
highlight
potential
for
chain
type
review,
development
linking
heterocycles
presented,
perspective
newly
constructed
summarized
future
design
advanced
Chemical Biology & Drug Design,
Journal Year:
2024,
Volume and Issue:
103(6)
Published: June 1, 2024
Abstract
The
five‐membered
1,3,4‐oxadiazole
heterocyclic
ring
has
received
considerable
attention
because
of
its
unique
bio‐isosteric
properties
and
an
unusually
wide
spectrum
biological
activities.
After
a
century
since
was
discovered,
uncommon
potential
attracted
medicinal
chemist's
attention,
leading
to
the
discovery
few
presently
accessible
drugs
containing
units,
large
number
patents
have
been
granted
on
research
related
1,3,4‐oxadiazole.
It
is
worth
noting
that
interest
in
1,3,4‐oxadiazoles'
applications
doubled
last
years.
Herein,
this
review
presents
comprehensive
overview
recent
achievements
synthesis
1,3,4‐oxadiazole‐based
compounds
highlights
major
advances
their
10
years,
as
well
brief
remarks
prospects
for
further
development.
We
hope
researchers
across
scientific
streams
will
benefit
from
presented
articles
designing
work
1,3,4‐oxadiazoles.
The Journal of Physical Chemistry A,
Journal Year:
2023,
Volume and Issue:
127(48), P. 10128 - 10138
Published: Nov. 28, 2023
Oxadiazole
and
triazole
are
extensively
investigated
heterocyclic
scaffolds
in
the
development
of
energetic
materials.
New
molecules
were
designed
by
replacing
1,2,5-oxadiazole
with
2H-1,2,3-triazole
reported
conjugated
macrocyclic
systems
to
assess
influence
on
properties
stability.
In
addition,
nitro
groups
introduced
units
(N-functionalization)
improve
performance.
Energetic
properties,
including
heat
formation,
oxygen
balance,
density,
detonation
pressure
velocity,
impact
sensitivity,
estimated
for
these
triazole-based
macrocycles.
The
replacement
2-nitro-1,2,3-triazole
significantly
enhances
energy
content,
performance,
noncovalent
interactions.
theoretically
computed
macrocycles
reveal
high
positive
heats
formation
(1507–2761
kJ/mol),
balance
(−88.8
−22.8%),
densities
(1.87–1.90
g/cm3),
superior
velocities
(8.41–9.52
km/s),
pressures
(26.64–40.55
GPa),
acceptable
sensitivity
(27–40
cm),
safety
factor
(51–290).
overall
assessment
highlights
as
a
potential
framework
that
will
be
useful
developing
advanced
