Energies,
Год журнала:
2024,
Номер
17(23), С. 6126 - 6126
Опубликована: Дек. 5, 2024
We
performed
a
theoretical
investigation
of
the
fluorinated
compounds’
morphology
and
stability.
The
research
was
conducted
using
widely
adopted
DFT
approach,
specifically
B3LYP
method
cc-pVTZ
basis
set,
aiming
to
design
high-energy
materials
that
exhibit
low
sensitivity,
toxicity,
instability,
reduced
proneness
decomposition
or
degradation
over
short
period.
In
paper,
we
presented
results
for
compounds
whose
total
energy
is
lowest.
Their
thermal
chemical
stability
evaluated
based
on
indicators
such
as
cohesion,
hardness,
softness.
oxygen–fluorine
balance
assessed
determine
sensitivity
these
advanced
materials.
density,
detonation
pressure,
velocity
selected
conformers
were
theoretically
obtained
reveal
influence
-CF3,
-OCF3,
cyclic
-O(CF2)nO-
fragments
energetic
properties
nitroaromatics
well
their
resistance
shock
stimuli.
enable
prediction
achieve
favorable
between
power
Based
achieved,
put
forward
CF3N2,
OCF3N2,
C2F6N2,
1CF2N2/O2CF2N2,
2CF4N2/O2C2F4N2
practical
usage
because
possess
greater
compared
tetryl
better
explosive
than
TNT.
Patai's chemistry of functional groups,
Год журнала:
2025,
Номер
unknown, С. 1 - 46
Опубликована: Янв. 11, 2025
Abstract
The
incorporation
of
explosophoric
functional
groups
containing
fluorine
has
been
found
to
enhance
the
overall
energetic
characteristics
heterocycles.
Fluorine‐containing
compounds
have
extensively
investigated
as
potential
high‐energy
materials.
Compared
nitrogen‐rich
heterocycles
lacking
fluorine,
those
exhibit
superior
properties
owing
their
higher
density
and
enhanced
stability.
By
combining
with
that
contain
numerous
advanced
high
energy
materials
(HEDMs)
synthesized.
This
review
is
an
overview
recent
progress
in
design
fluorine‐containing
compounds,
encompassing
data
on
synthesis
methods,
physical
attributes,
detonation
wherever
possible.
Owing
synthetic
exceptional
properties,
hold
great
for
development
highly
both
civilian
military
applications.
Accounts of Materials Research,
Год журнала:
2024,
Номер
unknown
Опубликована: Ноя. 4, 2024
ConspectusIn
this
Account,
we
present
a
comprehensive
overview
of
recent
advancements
in
applying
data-driven
combinatorial
design
for
developing
novel
high-energy-density
materials.
Initially,
outline
the
progress
energetic
materials
(EMs)
development
within
framework
four
scientific
paradigms,
with
particular
emphasis
on
opportunities
afforded
by
evolution
computer
and
data
science,
which
has
propelled
theoretical
EMs
into
new
era
development.
We
then
discuss
structural
features
typical
such
as
TNT,
RDX,
HMX,
CL-20,
namely,
"scaffolds
+
functional
groups"
characteristic,
underscoring
efficacy
approach
constructing
EMs.
It
been
discerned
that
those
modifications
to
scaffolds
are
primary
driving
force
behind
enhancement
EMs'
properties.Subsequently,
introduce
three
distinct
strategies
EMs,
each
different
scaffold
construction.
These
follows:
(1)
known
strategy
identify
fused
cyclic
containing
oxazole
or
oxadiazole
structures
from
other
fields
via
database
screening
employ
high-throughput
groups
(and
oxadiazole)-based
EMs;
(2)
semiknown
construct
integrating
realize
bridged
through
combination
groups;
(3)
unknown
build
caged
models
quantitative
characterization,
database,
substituting
atoms
substructures,
combine
zero
oxygen
balance
Employing
proposed
strategies,
capacity
reaches
an
impressive
scale
107
molecules,
significantly
increasing
probability
obtaining
high-performance
Furthermore,
incorporation
property
assessment
based
machine
learning
density
theory
achieved
between
computational
accuracy
speed.
Statistical
analysis
virtual
revealed
advantages
bicyclic
tri-
tetrasubstituted
position
construction
high-energy
easily
synthesizable
Additionally,
have
successfully
applied
multifunctional
modular
materials,
resulting
successful
synthesis
target
compounds,
validating
effectiveness
approaches.Lastly,
current
state
and,
light
multifaceted
criteria
required
explore
feasibility
multiobjective
optimization
methods
Pareto
optimization.
Moreover,
envision
application
generative
subsequent
anticipate
Account
will
provide
valuable
insights
integration
technologies
methodologies
could
play
increasingly
significant
role
future
discovery
Organic Letters,
Год журнала:
2022,
Номер
24(48), С. 8832 - 8836
Опубликована: Ноя. 21, 2022
By
integrating
two
approaches─an
ethene
bridge
to
enhance
safety
and
planarity
support
good
density─we
have
achieved
new
high-energy-density
materials
4-8.
Compounds
4-8
show
detonation
performance
(Dv
=
8037-9305
m
s-1
DP
24.7-33.4
GPa)
large
enthalpies
of
formation
(260.1-1444.9
kJ
mol-1).
The
velocity
compound
8
(9305
ms-1)
approaches
that
HMX
(9320
ms-1),
which
suggests
it
is
a
competitive
material.
Crystal Growth & Design,
Год журнала:
2023,
Номер
23(3), С. 1959 - 1971
Опубликована: Фев. 1, 2023
Eight
kinds
of
energetic
coordination
polymers
(ECPs)
with
multi-coordination
were
designed
and
synthesized
by
combining
the
carbonyl
group
potential
in
biuret
transition
metal
nitrates
perchlorates
(Co2+,
Ni2+,
Cu2+,
Ag+).
The
structures
these
complexes
are
confirmed
infrared
spectroscopy,
elemental
analysis,
X-ray
single-crystal
diffraction.
physical
chemical
performance
test
results
show
that
solvent-free
ECPs
7
(Cu(BIU)2(ClO4)2)
has
best
(Tdec
=
328
°C,
D
7600
km·s–1,
P
27.8
Gpa,
IS
25
J,
FS
240
N).
Among
them,
8
(Ag(BIU)ClO4)
have
good
detonation
during
hot
plate
laser
ignition
tests
(ECPs
7:
15
W,
τ
6
ms,
E
80
mJ;
8:
20
5
100
mJ).
result
shows
improving
oxygen
balance
ligands
constructing
multidentate
may
be
a
new
effective
strategy
for
laser-sensitive
ECPs.
Physical Chemistry Chemical Physics,
Год журнала:
2023,
Номер
25(5), С. 3666 - 3680
Опубликована: Янв. 1, 2023
A
number
of
new
high-performing
energetic
materials
possess
explosophoric
functionalities,
high
nitrogen
content,
and
fused
heterocyclic
blocks.
Two
representatives
these
have
been
synthesized
recently,
namely,
1,2,9,10-tetranitrodipyrazolo[1,5-d:5',1'-f][1,2,3,4]-tetrazine
(1)
2,9-dinitrobis([1,2,4]triazolo)[1,5-d:5',1'-f][1,2,3,4]tetrazine
(2).
The
thermal
stability
bearing
the
N-N-N
=
fragment
three
closely
related
compounds
has
investigated
for
first
time.
decomposition
process
analyzed
was
complicated
by
appearance
liquid
phase,
sublimation
material,
autocatalysis
reaction
products.
In
contrast
to
traditional
approach
kinetic
modeling
based
on
data
from
either
TGA
or
DSC,
we
use
both
signals'
measured
at
same
time
perform
joint
analysis
using
model-fitting
technique
obtain
pertinent
description
process.
Of
materials,
1
2
show
lowest
in
melt
with
a
characteristic
rate
constant
2.6
×
10-3
s-1
250
°C.
parameters
calculated
detonation
performance
were
used
model
describe
mechanical
sensitivity.
output
experimental
friction
sensitivity
respectable
agreement,
but
more
are
required
draw
firm
conclusions.
general,
provided
can
be
response
storage
N6-type
materials.
developed
thermokinetic
approach,
several
signals,
applied
other
complex
thermally
induced
processes
increase
value
credibility
findings.
