The Journal of Physical Chemistry C,
Год журнала:
2024,
Номер
128(49), С. 20947 - 20956
Опубликована: Ноя. 26, 2024
The
structures
and
properties
of
organic–inorganic
perovskites
are
influenced
by
the
hydrogen
bonding
between
organic
cations
inorganic
octahedral
networks.
This
study
explores
dynamics
bonds
in
CH3NH3PbBr3
across
a
temperature
range
from
70
to
350
K,
using
molecular
simulations
with
machine-learning
force
fields.
results
indicate
that
lifetime
decreases
increasing
7.6
ps
(70
K)
0.16
(350
K),
exhibiting
Arrhenius-type
behavior.
geometric
conditions
for
bonding,
which
include
bond
lengths
angles,
maintain
consistency
full
range.
relevance
vibrational
states
material
is
also
evidenced
through
detailed
analysis
power
spectra,
demonstrating
their
significant
effect
on
physical
this
class
perovskites.
International Journal of Molecular Sciences,
Год журнала:
2024,
Номер
25(7), С. 4052 - 4052
Опубликована: Апрель 5, 2024
The
nucleophilic
addition
of
3-(4-cyanopyridin-2-yl)-1,1-dimethylurea
(1)
to
cis-[Pt(CNXyl)2Cl2]
(2)
gave
a
new
cyclometallated
compound
3.
It
was
characterized
by
NMR
spectroscopy
(1H,
13C,
195Pt)
and
high-resolution
mass
spectrometry,
as
well
crystallized
obtain
two
crystalline
forms
(3
3·2MeCN),
whose
structures
were
determined
X-ray
diffraction.
In
the
structure
3,
conformers
(3A
3B)
identified,
while
3·2MeCN
had
only
one
conformer
3A.
differed
orientation
N,N-dimethylcarbamoyl
moiety
relative
metallacycle
plane.
both
crystals
3
3·2MeCN,
molecules
Pt(II)
complex
are
associated
into
supramolecular
dimers,
either
{3A}2
or
{3B}2,
via
stacking
interactions
between
planes
metal
centers,
which
additionally
supported
hydrogen
bonding.
theoretical
consideration,
utilizing
number
computational
approaches,
demonstrates
that
C···dz2(Pt)
interaction
makes
significant
contribution
in
total
forces
geometrically
optimized
dimer
[3A]2
reveals
dz2(Pt)→π*(PyCN)
charge
transfer
(CT).
presence
such
CT
process
allowed
for
marking
C···Pt
contact
example
rare
studied
phenomenon,
namely,
tetrel
bonding,
site
acts
Lewis
base
(an
acceptor
noncovalent
interaction).
The Journal of Physical Chemistry C,
Год журнала:
2024,
Номер
128(49), С. 20947 - 20956
Опубликована: Ноя. 26, 2024
The
structures
and
properties
of
organic–inorganic
perovskites
are
influenced
by
the
hydrogen
bonding
between
organic
cations
inorganic
octahedral
networks.
This
study
explores
dynamics
bonds
in
CH3NH3PbBr3
across
a
temperature
range
from
70
to
350
K,
using
molecular
simulations
with
machine-learning
force
fields.
results
indicate
that
lifetime
decreases
increasing
7.6
ps
(70
K)
0.16
(350
K),
exhibiting
Arrhenius-type
behavior.
geometric
conditions
for
bonding,
which
include
bond
lengths
angles,
maintain
consistency
full
range.
relevance
vibrational
states
material
is
also
evidenced
through
detailed
analysis
power
spectra,
demonstrating
their
significant
effect
on
physical
this
class
perovskites.
