New Journal of Chemistry,
Год журнала:
2021,
Номер
45(16), С. 7368 - 7376
Опубликована: Янв. 1, 2021
The
oxadiazole
ring
is
an
essential
nitrogen-containing
heterocycle
and
a
valuable
building
block
that
used
in
developing
numerous
functionalized
energetic
compounds.
Energetic Materials Frontiers,
Год журнала:
2022,
Номер
4(1), С. 30 - 36
Опубликована: Дек. 31, 2022
Three
N-oxide
energetic
compounds
were
selectively
obtained
from
6-trifluoromethyl-1,2,4,5-tetrazin-3-amine
using
four
kinds
of
oxidation
systems.
Their
structures
verified
through
1H
NMR,
13C
IR,
single-crystal
X-ray
diffraction,
and
elemental
analysis,
their
thermal
properties
studied
differential
scanning
calorimetry
(DSC)
thermogravimetric
analysis
(TGA).
Moreover,
heats
formation
detonation
the
Gaussian
09
EXPLO5
v6.01
programs,
respectively.
Among
them,
compound
5
had
excellent
mechanical
sensitivities
(IS
>
60
J,
FS
360
N)
high
performance
(vD
=
7351
m
s−1,
p
23.9
GPa),
which
comparable
to
those
TNT.
Compound
7
was
more
sensitive
27
than
5,
isomer
7.
The
mechanism
for
regioselectively
introducing
deeply
investigated
natural
bond
orbital
(NBO)
charge
analysis.
Furthermore,
relationships
between
sites
N-oxides
Hirschfeld
surfaces,
electrostatic
potential,
2D
fingerprint
plots,
This
study
can
be
used
as
a
reference
development
next
generation
N-oxide-containing
explosives.
New Journal of Chemistry,
Год журнала:
2021,
Номер
45(16), С. 7368 - 7376
Опубликована: Янв. 1, 2021
The
oxadiazole
ring
is
an
essential
nitrogen-containing
heterocycle
and
a
valuable
building
block
that
used
in
developing
numerous
functionalized
energetic
compounds.