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.
JACS Au,
Год журнала:
2025,
Номер
5(2), С. 1031 - 1038
Опубликована: Янв. 23, 2025
A
primary
explosive
is
a
perfect
chemical
compound
for
starting
ignition
in
military
and
commercial
uses.
Over
the
past
century,
quest
lead-free,
environmentally
friendly
explosives
has
been
significant
challenge
long-standing
goal.
Here,
an
innovative
organic
explosive,
(E)-1,2-bis(3-azido-5-(trifluoromethyl)-4H-1,2,4-triazol-4-yl)diazene
(4),
designed
synthesized
through
straightforward
three-step
reaction
from
commercially
available
reagents.
Importantly,
this
integrated
two
trifluoromethyl
azido
groups
into
N,N′-azo-1,2,4-triazole
backbone
to
enhance
performance
safety.
With
combination,
it
meets
stringent
criteria
safer,
explosives:
being
metal
perchlorate-free,
possessing
high
density,
excellent
priming
ability,
unique
sensitivities
nonexplosive
stimuli.
It
shows
robust
environmental
resistance,
good
thermal
stability,
effective
detonation
also
can
be
effectively
initiated
with
laser.
Moreover,
test,
4
successfully
detonated
500
mg
of
PETN
ultralow
minimum
primer
charge
(MPC)
40
mg,
similar
traditional
LA
(MPC:
mg)
outperforming
metal-free
ICM-103
60
DDNP
70
mg).
The
power,
combined
its
synthesis,
cost-effectiveness,
easy
large-scale
manufacturing,
makes
superior
alternative
currently
used
such
as
lead
azide
(LA)
diazodinitrophenol
(DDNP).
Journal of the American Chemical Society,
Год журнала:
2024,
Номер
146(3), С. 1806 - 1812
Опубликована: Янв. 9, 2024
Controllable
fluorocarbon
chain
elongation
(CFCE)
is
a
promising
yet
underdeveloped
strategy
for
the
well-defined
synthesis
of
structurally
novel
polyfluorinated
compounds.
Herein,
direct
and
efficient
trifluorovinylation
pentafluorocyclopropylation
aldehydes
are
described
by
using
TMSCF
Organic Letters,
Год журнала:
2024,
Номер
26(19), С. 4037 - 4042
Опубликована: Май 8, 2024
A
novel
phosphine-catalyzed
domino
annulation
reaction
of
γ-vinyl
allenoates
and
o-aminotrifluoacetophenones
for
the
construction
terahydrofuro[3,2-c]quinoline
derivatives
has
been
developed.
In
this
reaction,
two
kinds
compounds
containing
CF3
groups
were
obtained
with
good
yields
under
mild
conditions,
three
new
C–N,
C–C,
C–O
bonds
can
be
built
in
one
step,
selectivity
is
achieved
by
adjusting
conditions.
Furthermore,
preliminary
studies
on
an
asymmetric
variant
proceeded
moderate
enantioselectivity.
Organic Chemistry Frontiers,
Год журнала:
2024,
Номер
11(6), С. 1720 - 1728
Опубликована: Янв. 1, 2024
Two
new
cascade
approaches
for
N
-CF
3
indoles
via
transition-metal-catalyzed
reactions
from
2-alkynylaryl
isothiocyanates
or
2-alkynylanilines
have
been
demonstrated,
featuring
mild
conditions,
a
broad
substrate
scope
and
moderate
to
high
yields.
Chemical Science,
Год журнала:
2025,
Номер
unknown
Опубликована: Янв. 1, 2025
In
this
study,
we
explore
the
potential
of
difluoro(trifluoromethoxy)methyl
group,
CF
2
–O–CF
3
,
an
underexplored
but
promising
structural
analog
trifluoromethoxy
group
(OCF
).
The Journal of Physical Chemistry A,
Год журнала:
2025,
Номер
unknown
Опубликована: Фев. 26, 2025
F-containing
explosives
with
additional
F
atoms
compared
to
traditional
CHON
ones
should
contain
a
more
complex
decomposition
mechanism.
Nevertheless,
understanding
the
mechanism
and
effect
of
groups
on
stability
remains
limited.
This
study
investigates
thermal
mechanisms
two
typical
compounds,
3,3,7,7-tetrakis(difluoramino)-octahydro-1,5-dinitro-1,5-diazocine
(HNFX)
1,3,5-trinitro-2,2-bis(trifluoromethyl)-1,3,5-triazinane
(TNBFT),
using
ground-state
ab
initio
molecular
dynamics
simulations
compares
them
RDX.
The
results
show
that
HNFX
decomposes
from
partition
–NF2
form
NF3
HF
at
1500
K
above
2000
K,
respectively,
while
TNBFT
undergoes
concerted
H
transfer
HONO
elimination
N–NO2
bond
cleavage
relatively
high
temperatures.
Additionally,
fluorocarbons,
as
primary
fluorinated
products,
lower
yields
H2O
CO2
RDX,
but
they
can
act
oxidizers
in
combustion
Al
particles.
Moreover,
it
is
found
significantly
weaken
bonds
nearby
total
stability.
Based
our
strength
analysis
simulation
results,
reported
experimental
confirmation
may
be
questionable.
insight
expected
deepen
guide
design
high-performance
composites
thereof.
