Crystal Growth & Design,
Journal Year:
2022,
Volume and Issue:
22(5), P. 3252 - 3263
Published: April 21, 2022
High
packing
density
(dc)
is
of
great
importance
in
the
field
energetic
materials,
as
it
positively
correlated
with
energy
performances,
which
refer
to
power,
detonation
property,
or
specific
kinetic
a
cylinder.
This
makes
high
dc
focus
for
designing
new
molecules.
article
systematically
analyzes
composition,
molecular
topology,
intermolecular
interaction,
molecule
(dm),
and
coefficient
(PC)
top
36
highest
(≥1.90
g/cm3)
CHNO
compounds
extracted
from
CSD.
For
these
compounds,
dm–PC
contradiction
exists.
dm
increases,
PC
decreases.
The
absence
planar
structure
strong
hydrogen
bonding
acceptor
donor
high-dm
molecules
responsible
low
contradiction.
Two
strategies
are
summarized
achieving
dc:
first,
design
caged
oxygen
balance
because
they
generally
possess
extraordinarily
remedy
shortcoming
rather
PC,
other
dense
acceptors
donors
obtain
PCs
further
based
on
moderate
dm.
introduction
NH2
needs
be
emphasized
second
strategy.
work
expected
guide
high-density
compounds.
FirePhysChem,
Journal Year:
2021,
Volume and Issue:
1(1), P. 27 - 32
Published: March 1, 2021
The
introduction
of
the
N-oxide
functional
group
to
heterocyclic
structure
is
deemed
as
an
effective
strategy
construct
highly
energetic
and
lowly
sensitive
materials.
Nevertheless,
detailed
influence
N-oxidation
on
detonation
performance
properties
materials
(EMs)
still
fragmentary.
Herein,
a
total
34
experimental
known
crystals
N-oxides
their
analogues
were
screened,
performances
along
with
sensitivities
comparatively
analyzed
reveal
role
N-oxidation.
results
show
that
crystal
density
packing
coefficients
increase
groups
in
most
cases,
leading
high
performances.
Compared
analogues,
conversely,
decomposition
temperatures
decrease
rise,
respectively,
indicative
poor
safety.
Hence,
it
difficult
both
promote
energy
safety
by
relative
analogues.
However,
helpful
for
creation
novel
EMs
since
some
can
possess
low
sensitivity
comparable
HMX.
Additionally,
several
theoretical
approaches
estimation
tested
inconsistent
prediction
obtained,
demonstrating
only
at
molecular
level
not
enough
systems.
CrystEngComm,
Journal Year:
2021,
Volume and Issue:
23(35), P. 6023 - 6038
Published: Jan. 1, 2021
A
molecular
crystal
structure
prediction
workflow,
based
on
the
random
generator,
Genarris,
and
genetic
algorithm
(GA),
GAtor,
is
successfully
applied
to
two
energetic
materials
a
chiral
arene.
Crystal Growth & Design,
Journal Year:
2021,
Volume and Issue:
21(12), P. 6847 - 6861
Published: Nov. 16, 2021
The
molecular
structure
and
stacking
mode
relationship
is
the
core
of
creating
planar
layer-stacked
materials
by
crystal
engineering.
However,
it
remains
highly
challenging
to
clarify
relationship.
By
exhaustively
extracting
50
compounds
with
D2h
or
D3h
point
groups
from
Cambridge
Structural
Database,
we
study
in
this
work,
characteristics
molecules
those
others
for
comparison.
For
a
hydrogenous
molecule,
requires
both
strong
donor
acceptor
hydrogen
bonds
(HBs)
therein
large
positive
negative
electrostatic
potential
extremes
(e.g.,
≥35
kcal/mol
at
theoretical
level
B3LYP/6-311G(d))
situated
on
its
edge
layer
stacking,
while
regarding
H
free
stacked
layers,
they
are
prone
be
sparsely
arranged,
intralayer
intermolecular
interactions
belong
weak
halogen
bonding
other
van
der
Waals
attraction,
rather
small
their
edges
and/or
faces.
Additionally,
first
propose
definitions
six
types
modes
scientifically
exactly
classify
them
based
relative
orientations
arrangement
planes
crystal.
Accordingly,
strategy
constructing
HBs
proposed.
This
work
expected
benefit
engineering
materials.
