Crystal Growth & Design,
Journal Year:
2021,
Volume and Issue:
21(3), P. 1540 - 1547
Published: Feb. 16, 2021
Molecular
shape
is
observed
to
greatly
determine
the
properties
of
energetic
materials
(EMs);
that
is,
spherical
molecules
generally
have
high
energy
while
planar
low
sensitivity
in
common.
Nevertheless,
how
molecular
shapes
along
with
their
packing
modes
affect
crystal
features,
such
as
density
and
coefficient
(PC),
are
crucial
factors
describing
EMs,
still
unclear.
Herein,
this
issue
was
addressed
via
a
statistical
analysis
more
than
103
available
crystals.
Despite
having
an
overall
increasing
trend
PC,
PC
dominated
by
molecules,
respectively.
Intra-
intermolecular
hydrogen
bonds
important
features
Hopefully,
results
reported
here
can
deepen
understanding
structure–property
relationship
rationally
design
novel
EMs
outstanding
properties.
Moreover,
present
study
provides
route
quantitatively
identify
based
on
simple
structural
parameters,
which
be
further
applied
detailed
identification
crystals
specific
modes.
Crystal Growth & Design,
Journal Year:
2022,
Volume and Issue:
22(2), P. 954 - 970
Published: Jan. 13, 2022
Crystal
engineering
is
a
highly
efficient
way
to
create
new
materials
with
the
desired
properties.
Energetic
cocrystallization
has
been
thriving
for
∼10
years
since
appearance
of
series
TNT-based
energetic
cocrystals
(ECCs).
ECCs
serve
as
one
important
aspect
crystal
(EMs).
This
article
presents
brief
overview
regarding
component,
intermolecular
interaction,
packing
structure,
main
properties,
and
preparation,
well
theoretical
treatment
some
issues
raised
future
development.
In
most
cases,
properties
an
ECC
are
each
moderated
between
those
pure
components,
setting
basis
tuning
by
existing
molecules,
instead
synthesizing
molecules;
meanwhile,
there
also
exceptions,
such
higher
density,
detonation
or
lower
impact
sensitivity
in
comparison
both
components.
These
exceptions
mutated
will
expand
EMs.
Generally,
currently
staying
at
primary
stage,
much
effort
being
required
solve
urgent
issues,
property
evaluation,
large-scale
fabrication,
applications.
Still,
promising
alternative
EMs
after
all,
it
huge
challenge
synthesize
satisfactory
molecule.
Crystal Growth & Design,
Journal Year:
2024,
Volume and Issue:
24(16), P. 6790 - 6799
Published: July 31, 2024
The
dominance
of
nitro
pyrazole-based
explosives
in
the
recently
reported
high-performing
energetic
materials
motivated
us
to
comprehensively
investigate
energy–stability
correlation
among
different
compounds
based
on
3,5-dinitro
pyrazoles
employing
various
computational
methods.
We
also
explored
and
physicochemical
properties
overlooked
compound
3,5-dinitropyrazole-4-carboxylic
acid
(CDNP).
This
study
revealed
that
CDNP
exhibits
highest
thermal
stability
4-substituted-3,5-dinitropyrazoles,
combined
with
an
acceptable
performance.
These
characteristics
are
attributed
its
layered
packing,
strong
intermolecular
interactions,
carbonyl
bonds.
Furthermore,
dicationic
salt
formation
further
allowed
fine-tune
overall
performance
stability.
dihydroxylammonium
(5)
shows
best
performance,
comparable
well-known
traditional
explosive
TATB,
good
low
sensitivity
toward
impact
friction.
ACS Applied Energy Materials,
Journal Year:
2020,
Volume and Issue:
3(6), P. 5510 - 5516
Published: April 29, 2020
The
more
energetic
substituent
introduced,
such
as
nitramino,
nitro,
azido,
and
N-oxide
group,
the
better
detonation
performance
but
lower
stability
of
compounds
obtained.
In
order
to
synthesize
materials
that
display
both
high
low
sensitivity,
it
is
useful
understand
how
those
groups
affect
material
properties.
syntheses
some
based
on
triazolo-[1,2,4,5]tetrazine
fused
ring
contain
combinations
different
are
described.
For
first
time,
a
containing
nitramino
was
synthesized
(3).
Compound
3
its
salts
exhibit
densities
(>1.82
g
cm–3)
performances
(>9047
m
s–1,
>
34.7
GPa)
well
acceptable
sensitivities.
As
result
hydrogen
bonding,
hydrazinium
salt
(3b)
has
density
1.83
cm–3,
with
velocity
(9470
s–1)
reasonable
sensitivities
(12
J,
120
N)
which
superior
CL-20.
Comparisons
made
our
previously
reported
in
demonstrate
substituents
Crystal Growth & Design,
Journal Year:
2021,
Volume and Issue:
21(3), P. 1540 - 1547
Published: Feb. 16, 2021
Molecular
shape
is
observed
to
greatly
determine
the
properties
of
energetic
materials
(EMs);
that
is,
spherical
molecules
generally
have
high
energy
while
planar
low
sensitivity
in
common.
Nevertheless,
how
molecular
shapes
along
with
their
packing
modes
affect
crystal
features,
such
as
density
and
coefficient
(PC),
are
crucial
factors
describing
EMs,
still
unclear.
Herein,
this
issue
was
addressed
via
a
statistical
analysis
more
than
103
available
crystals.
Despite
having
an
overall
increasing
trend
PC,
PC
dominated
by
molecules,
respectively.
Intra-
intermolecular
hydrogen
bonds
important
features
Hopefully,
results
reported
here
can
deepen
understanding
structure–property
relationship
rationally
design
novel
EMs
outstanding
properties.
Moreover,
present
study
provides
route
quantitatively
identify
based
on
simple
structural
parameters,
which
be
further
applied
detailed
identification
crystals
specific
modes.
