International Journal of Molecular Sciences,
Journal Year:
2022,
Volume and Issue:
23(22), P. 14337 - 14337
Published: Nov. 18, 2022
Oxygen
balance
and
heat
of
formation
are
closely
related
to
the
nitrogen
oxygen
content
in
a
molecule
have
significant
effect
on
detonation
performance
energetic
materials.
Here
new
family
1,2,4-triazolo
[4,3-b][1,2,4,5]-tetrazine
containing
gem-dinitromethyl
nitroamine
with
high
nitrogen-oxygen
was
synthesized
characterized.
Moreover,
structure
guanidine
salt
(3)
TATOT
(4)
were
confirmed
by
single-crystal
X-ray
diffraction.
The
ammonium
2
reached
82.5%,
density
(1.805
g
cm-3)
properties
(D
=
8900
m
s-1;
P
32.4
GPa),
which
similar
those
RDX.
International Journal of Molecular Sciences,
Journal Year:
2023,
Volume and Issue:
24(3), P. 2693 - 2693
Published: Jan. 31, 2023
An
optimized
synthetic
protocol
toward
the
assembly
of
Kuhn
verdazyls
based
on
an
azo
coupling
arenediazonium
salts
with
readily
available
hydrazones
followed
by
base-mediated
cyclization
in
situ
formed
formazans
formalin
was
developed.
The
scope
and
limitations
presented
method
were
revealed.
Some
new
mechanistic
insights
formation
also
conducted.
It
found
that
contradiction
previously
assumed
hypotheses,
synthesis
accomplished
via
intermediate
verdazylium
cations
which
reduced
to
leucoverdazyls.
latter
underwent
deprotonation
under
basic
conditions
generate
corresponding
anions
coproportionate
furnish
verdazyls.
spectroscopic
electrochemical
behavior
synthesized
studied.
Overall,
our
results
may
serve
as
a
reliable
basis
for
further
investigation
chemistry
applications
International Journal of Molecular Sciences,
Journal Year:
2023,
Volume and Issue:
24(10), P. 8846 - 8846
Published: May 16, 2023
Three
new
compounds
based
on
the
combination
of
furoxan
(1,2,5-oxadiazole
N-oxide)
and
oxa-[5,5]bicyclic
ring
were
synthesized.
Among
them,
nitro
compound
showed
satisfactory
detonation
properties
(Dv,
8565
m
s−1;
P,
31.9
GPa),
which
is
comparable
to
performance
RDX
(a
classic
high-energy
secondary
explosive).
Additionally,
introduction
N-oxide
moiety
oxidation
amino
group
more
effectively
improved
oxygen
balance
density
(d,
1.81
g
cm−3;
OB%,
+2.8%)
compared
furazan
analogues.
Combined
with
good
as
well
moderate
sensitivity,
this
type
structure
will
open
up
a
platform
for
synthesis
design
materials.
Physical Chemistry Chemical Physics,
Journal Year:
2023,
Volume and Issue:
25(37), P. 25289 - 25298
Published: Jan. 1, 2023
The
combustion
energy
and
standard
molar
enthalpy
of
formation
crystalline
6-phenyl-1,5-diazabicyclo[3.1.0]hexane
(PDABH)
were
determined
using
an
isoperibolic
calorimeter
with
a
static
bomb.
PDABH
is
the
first
diaziridine
for
which
experimental
value
was
obtained.
This
validated
by
theoretical
values
gas
phase
sublimation.
calculated
DLPNO-CCSD(T1)/CBS
method
in
conjunction
isodesmic-type
reactions.
chosen
comparison
to
another
high
quality
evaluative
(G4),
has
been
shown
provide
unreliable
results
cyclic
nitrogen
containing
compounds.
descriptors
molecular
electrostatic
potential
(MEP)
used
estimate
sublimation
PDABH.
proposed
MEP
model
based
on
enthalpies
75
compounds
structurally
similar
high-level
ab
initio
calculations
combined
sublimations
estimated
allow
predicting
diaziridines
solid
phase.
Propellants Explosives Pyrotechnics,
Journal Year:
2024,
Volume and Issue:
unknown
Published: Nov. 19, 2024
Abstract
Thermal
stability
of
energetic
materials
determines
their
applicability
under
high
temperature
conditions,
while
few
could
achieve
thermal
decomposition
peak
temperatures
above
450°C.
Based
on
a
novel
nitrogen‐rich
fused
heterocyclic
skeleton,
bis[1,2,4]triazolo[1,5‐b;5’,1’‐f][1,2,4,5]tetrazine‐2,7‐diamine
(DATC)
demonstrated
super
compared
to
traditional
heat‐resistant
structures.
Herein,
detailed
exploration
was
conducted
the
behaviors
and
properties
DATC
through
conventional
methods
combined
with
tandem
techniques,
including
in‐situ
FTIR
DSC/TG‐FTIR‐MS
quadruple
analysis.
The
experimental
results
were
those
2,2’,4,4’,6,6’‐hexanitrostilbene
(HNS)
3,5‐dinitro‐N,N’‐bis(2,4,6‐trinitrophenyl)pyridine‐2,6‐diamine
(PYX),
two
famous
widely
applied.
major
exothermic
found
around
479°C
heating
rate
10°C
⋅min
−1
corresponding
onset
430°C.
process
most
likely
initiated
from
decompositions
amino
groups
further
destructed
molecular
which
lead
series
fragments
NH
2
(m/z=16),
CN
(m/z=26),
HCN
(m/z=27),
N
(m/z=28),
H
(m/z=30),
(m/z=42),
HN
3
(m/z=43),
C
(m/z=52).
Obviously,
do
not
contribute
much
DATC's
performances,
condensation
triazole
moieties
result
in
great
skeleton.
Both
mechanism
different
HNS
PYX.
