Planar Layer-Stacking of CHON-Containing Molecules
Crystal Growth & Design,
Год журнала:
2024,
Номер
24(7), С. 3065 - 3076
Опубликована: Март 18, 2024
Understanding
the
relationship
between
molecular
structure
and
crystal
packing
is
fundamental
while
challenging
engineering.
Planar
layer-stacking
structures
have
attracted
widespread
attention
for
their
potential
to
enhance
charge
transport
performance
of
organic
semiconductors
reduce
sensitivity
energetic
molecules.
Still,
it
lacks
insights
into
such
stacking.
We
conduct
in
this
work
a
comprehensive
understanding
65
planar
layer-stacked
CHON-containing
molecules
based
on
intermolecular
interaction.
All
59
hydrogenous
each
always
form
HB
packing,
ascribed
H
atoms
possessing
largest
positive
electrostatic
extremes,
requires
negative
ones
against
them
attraction
consolidate
layers.
Meanwhile,
intralayer
interaction
strength
not
decisive
factor
either
H-free
or
molecules,
its
dependence
interlayer
distance
coefficient
found,
even
though
there
seemingly
exist
some
rough
trends.
It
seems
that
we
can
hardly
understand
alone,
further
study
covering
other
compositions
required.
Язык: Английский
Standardizing differential scanning calorimetry (DSC) thermal decomposition temperatures at various heating rates of an energetic material as a threshold one
Energetic Materials Frontiers,
Год журнала:
2024,
Номер
unknown
Опубликована: Июнь 1, 2024
Differential
scanning
calorimetry
(DSC)
test
is
capable
of
providing
comprehensive
data
peak
temperature
(,
K)
and
onset
at
various
heating
rates
(β)
widely
applied
in
the
thermal
safety
assessment
energetic
materials
(EMs).
However,
()
are
variable,
depending
on
β,
making
inconvenience
confusion
stability
different
EMs,
particular,
case
testing
conditions
absent.
This
study
aims
to
standardize
β
as
a
threshold
decomposition.
It
confirmed
that
Pow2P2
(two-parameter
power
function)
feasible
fit
relationship
by
any
two
experimental
points,
extrapolate
.
Thereby,
,
single
value
DSC
one
EM,
benefits
for
study.
Язык: Английский
Crystal Packing of Planar Organic Azide Molecules
Crystal Growth & Design,
Год журнала:
2024,
Номер
24(10), С. 4101 - 4113
Опубликована: Апрель 24, 2024
Organic
azides
possess
the
potential
for
green
primary
explosives,
gas
generators,
and
propellants.
This
work
focuses
on
crystal
packing
of
34
planar
organic
presents
an
understanding
their
properties
performances.
As
functional
group
azides,
–N3
is
wholly
weakly
charged,
individually,
outer,
middle,
inner
N
atoms
thereof
are
negatively,
rather
strongly
positively,
negatively
respectively.
weak
polarity
leads
to
intermolecular
interactions,
stemming
from
generally
lower
coefficients
densities
azide
crystals,
compared
with
some
typical
hydrogen
bond
(HB)-containing
nitro
compounds.
mostly
lonely
in
packing,
as
its
outer
atom
seldom
observed
HB
acceptor,
acts
intramolecular
acceptor
only
one
case
out
a
total
16.
Introducing
strong
acceptor/donor
groups
facilitates
enhancement
interaction
molecular/crystal
stability.
Ascribed
extremely
low
molecular
stability,
no
evident
dependence
impact
sensitivity
stacking
mode
found
whole
azides.
The
top
three
lowest
all
contain
dense
or
moderately
HBs,
implying
that
introduction
could
be
strategy
enhancing
safety
Язык: Английский
Why Hexanitrobenzene (HNB) Molecules Are Parallelly Stacked along Their Benzene Ring Planes
Crystal Growth & Design,
Год журнала:
2024,
Номер
24(18), С. 7704 - 7711
Опубликована: Авг. 27, 2024
Understanding
the
molecular
structure-crystal
packing
structure
relationship
is
one
of
core
objectives
crystal
engineering.
Hexanitrobenzene
(HNB)
a
sensitive
high-energy
compound
and
presents
surprising
stacking
structure,
i.e.,
parallel
along
their
benzene
ring
planes
in
seems
counterintuitive.
HNB
molecules
each
contain
six
NO2
central
frame
surrounded
by
feature
same
sign-charged
edge.
Given
electrostatic
repulsion
among
groups
adjacent
crystal,
it
can
hardly
make
stacking,
as
observed
experimentally.
In
present
work,
we
confirm
that
twist
exposure
around
edge
are
responsible
for
aforementioned
pattern.
Thereon,
negative
positive
potential
(ESP)
regions
alternately
occur,
belonging
to
exposed
frame,
respectively.
It
satisfies
necessary
requirement
intralayer
arrangement,
alternate
distribution
ESP
on
Meanwhile,
n−π
interaction
NO2·benzene
governs
interlayer
intermolecular
interactions.
This
work
expected
enrich
insight
into
relationships.
Язык: Английский
Intralayer Molecular Packing Coefficient as One Packing Characteristic of Planar Layer-Stacked Crystals and Its Dominators
Crystal Growth & Design,
Год журнала:
2024,
Номер
unknown
Опубликована: Ноя. 21, 2024
Planar
layer-stacking,
as
a
special
stacking
mode,
is
attracting
much
attention
in
the
fields
of
some
molecular
solid
materials.
In
present
work,
we
propose
index,
intralayer
packing
coefficient
(ILMPC),
ratio
sum
sectional
areas
all
molecules
on
layer
to
that
layer,
deepen
understanding
planar
layer-stacking.
Besides,
methods
for
calculating
area
(Sm,s)
and
perimeter
(Cm,s)
molecule
along
its
plane
are
proposed
describe
size
account
compact
describing
ILMPC
by
intermolecular
interactions
(ΔEintralayer).
Regarding
65
it
shows
certain
correlation
with
ΔEintralayer/Cm,s
(R2
=
0.30)
or
ΔEintralayer/Sm,s
0.23)
significantly
linear
one
ILMPC/dinterlayer
0.86)
which
dinterlayer
represents
interlayer
distance.
Hopefully,
will
be
an
effective
geometric
descriptor
compactness
contribute
deeper
Язык: Английский