Computational insight into the crystal structures of cubane and azacubanes
Journal of Molecular Modeling,
Journal Year:
2024,
Volume and Issue:
30(4)
Published: March 4, 2024
Language: Английский
Theoretical study of the structure and energy performance of nitroformates and mono-, di-, tri- and tetranitromethanes
Energetic Materials Frontiers,
Journal Year:
2025,
Volume and Issue:
unknown
Published: Feb. 1, 2025
Language: Английский
Salts of ethylenediamine and diethylenetriamines: modeling of crystal structure and estimation of enthalpies of formation
Russian Chemical Bulletin,
Journal Year:
2025,
Volume and Issue:
74(2), P. 354 - 360
Published: Feb. 1, 2025
Language: Английский
Enthalpies of Formation of Bistetrazole Dioxides in the Question: Computer Simulation for the Answer
Journal of Chemical & Engineering Data,
Journal Year:
2024,
Volume and Issue:
69(4), P. 1557 - 1563
Published: March 14, 2024
The
thermochemical
characteristics
of
bistetrazole
dioxide
salts
with
7
cations
were
calculated
for
various
arrangements
(1.1;
1.2,
and
2.2)
N-oxide
groups.
volume-based
thermodynamics
method,
the
additive
method
(Method
Adding
Ions
Contributions),
determining
enthalpy
salt
formation
by
mixing
ionic
neutral
components
(MICCM)
used,
latter
which
is
in
good
agreement
experimental
data
gives
best
results
compared
to
other
methods
known
literature.
For
an
approach
estimating
enthalpies
formation,
corresponding
contributions
anions
have
been
developed,
enables
a
significant
expansion
range
currently
available
calculations.
quantum
chemistry
atom–atom
potentials
used
simulate
crystal
lattices
individual
compounds
cocrystals
11
most
frequently
implemented
space
groups
subsequent
use
these
calculations
MICCM
method.
Possible
previously
unknown
polymorphic
structures
are
predicted.
Language: Английский
Molecular modeling in synthesis: from statistical methods to quantum chemistry and practical applications
Russian Chemical Bulletin,
Journal Year:
2024,
Volume and Issue:
73(5), P. 1093 - 1108
Published: May 1, 2024
Language: Английский
Substituted tetrazoles with N-oxide moiety: critical assessment of thermochemical properties
Physical Chemistry Chemical Physics,
Journal Year:
2023,
Volume and Issue:
25(46), P. 32071 - 32077
Published: Jan. 1, 2023
Modeling
of
the
structure
molecules
and
simulation
crystal
followed
by
calculation
enthalpies
formation
for
21
salts
three
high-energy
tetrazole
1N-oxides:
5-nitro-1-hydroxy-1H-tetrazole
1a-1g,
5-trinitromethyl-1-hydroxy-1H-tetrazole
2a-2g
6-amino-3-(1-hydroxy-1H-tetrazol-5-yl)-1,2,4,5-tetrazine
1,5-dioxide
3a-3g
was
performed.
The
methods
quantum
chemistry
method
atom-atom
potentials
were
used.
Structural
search
optimal
packings
carried
out
in
11
most
common
space
symmetry
groups.
obtained
analyzed
using
two
different
approaches:
VBT
MICCM
methods,
which
allowed
to
evaluate
quality
these
methods.
In
addition,
results
indicate
high
values
thermochemical
characteristics
some
considered
compounds,
have
a
positive
effect
on
their
explosive
properties
unveil
future
application
potential.
Language: Английский