The Journal of Organic Chemistry,
Год журнала:
2024,
Номер
89(7), С. 4741 - 4748
Опубликована: Март 25, 2024
The
synthesis,
characterization,
and
chiroptical
properties
of
a
new
class
hemicryptophanes
combining
phosphine
moiety
cyclotriveratrylene
unit
are
reported.
synthesis
was
short
efficient.
racemic
mixture
the
cage
resolved
by
chiral
high-performance
liquid
chromatography
(HPLC),
giving
access
to
enantiopure
molecular
cages,
whose
absolute
configurations
could
be
assigned
electronic
circular
dichroism
(ECD)
spectroscopy.
These
phosphines
were
then
reacted
with
gold
in
order
make
corresponding
complexes.
X-ray
structure
reveals
an
endohedral
functionalization
metal
entrapped
heart
cavity,
leading
Vbur
58%.
Moreover,
chirality
found
control
arrangement
aryl
group
linked
phosphorus
atom,
located
at
opposite
side
cavity.
Wiley Interdisciplinary Reviews Computational Molecular Science,
Год журнала:
2024,
Номер
14(5)
Опубликована: Сен. 1, 2024
Abstract
The
design
and
discovery
of
new
improved
catalysts
are
driving
forces
for
accelerating
scientific
technological
innovations
in
the
fields
energy
conversion,
environmental
remediation,
chemical
industry.
Recently,
use
machine
learning
(ML)
combination
with
experimental
and/or
theoretical
data
has
emerged
as
a
powerful
tool
identifying
optimal
various
applications.
This
review
focuses
on
how
ML
algorithms
can
be
used
computational
catalysis
materials
science
to
gain
deeper
understanding
relationships
between
properties
their
stability,
activity,
selectivity.
development
repositories,
mining
techniques,
tools
that
navigate
structural
optimization
problems
highlighted,
leading
highly
efficient
sustainable
future.
Several
data‐driven
models
commonly
research
diverse
applications
reaction
prediction
discussed.
key
challenges
limitations
using
presented,
which
arise
from
catalyst's
intrinsic
complex
nature.
Finally,
we
conclude
by
summarizing
potential
future
directions
area
ML‐guided
catalyst
development.
article
is
categorized
under:
Structure
Mechanism
>
Reaction
Mechanisms
Catalysis
Data
Science
Artificial
Intelligence/Machine
Learning
Electronic
Theory
Density
Functional
International Journal of Molecular Sciences,
Год журнала:
2024,
Номер
25(3), С. 1647 - 1647
Опубликована: Янв. 29, 2024
The
low
percentage
of
recyclability
the
polymeric
materials
obtained
by
olefin
transition
metal
(TM)
polymerization
catalysis
has
increased
interest
in
their
substitution
with
more
eco-friendly
reliable
physical
and
mechanical
properties.
Among
variety
known
biodegradable
polymers,
linear
aliphatic
polyesters
produced
ring-opening
(ROP)
cyclic
esters
occupy
a
prominent
position.
polymer
properties
are
highly
dependent
on
macromolecule
microstructure,
control
stereoselectivity
is
necessary
for
providing
precise
finely
tuned
In
this
review,
we
aim
to
outline
main
synthetic
routes,
also
applications
three
commercially
available
materials:
Polylactic
acid
(PLA),
Poly(Lactic-co-Glycolic
Acid)
(PLGA),
Poly(3-hydroxybutyrate)
(P3HB),
all
easily
accessible
via
ROP.
framework,
understanding
origin
enantioselectivity
factors
that
determine
it
then
crucial
development
suitable
thermal
ACS Catalysis,
Год журнала:
2024,
Номер
14(7), С. 5027 - 5038
Опубликована: Март 20, 2024
In
this
study,
we
introduce
an
approach
for
predicting
the
enantioselectivity
of
P-chiral
monophosphorus
ligands
from
ligand-based
descriptors
that
can
be
applied
to
catalytic
systems
with
small
experimental
datasets
without
reliance
on
mechanistic
knowledge.
Principal
component
analysis
(PCA)
is
used
map
out
chemical
space
described
by
steric
and
electronic
computed
dihydrobenzooxaphosphole
(BOP)
dihydrobenzoazaphosphole
(BAP)
ligands.
The
PCA
captures
trends
in
experimentally
measured
four
C–C
bond-forming
reactions
identifies
"hotspots"
selective
provide
insight
into
optimal
balance
sterics
electronics
each
reaction.
Furthermore,
are
train
a
ridge
regression
model
quantitatively
predicts
Pd-catalyzed
Negishi
cross-coupling
coefficients
fundamental
understanding
reveal
π-stacking
interaction
one
results
unexpected
selectivity
inversion.
Overall,
integrated
combines
qualitative
quantitative
(ridge
regression)
predictions.
Chemistry - An Asian Journal,
Год журнала:
2024,
Номер
19(9)
Опубликована: Март 18, 2024
The
stereoelectronic
factors
responsible
for
stereoselectivity
in
propene
polymerization
with
several
metallocene
and
post-metallocene
transition
metal
catalysts
have
been
revisited
using
a
combined
approach
of
DFT
calculations,
the
Activation
Strain
Model,
Natural
Energy
Decomposition
Analysis
molecular
descriptor
(%V
Applied Organometallic Chemistry,
Год журнала:
2024,
Номер
39(1)
Опубликована: Дек. 26, 2024
ABSTRACT
Substituted
hydrazones
and
dihydrazones,
as
polydenatate
ligand,
reported
high
coordination
chemical
behavior
towards
numerous
transition
metals
of
different
oxidation
states
for
alternated
applicable
interest.
Therefore,
with
a
facile
condensed
reaction
the
salicylaldehyde
tartric
dihydrazide,
chelated
tartrato‐dihydrazone
ligand
(H
2
Ltz)
was
formed.
The
coordinated
features
H
Ltz
versus
two
divalent
metal
ions
Cu
(II)
Ni
were
assumed
to
form
new
bimetallic‐organic
framework
complexes,
assigning
triagonal
bipyramidal
tetrahedral
geometries
(CuLtz
NiLtz,
respectively).
Their
structural
elucidating
determined
within
analytical
tools
spectroscopically.
effectiveness
growth
inhibition
Ltz,
CuLtz,
NiLtz
against
six
named
bacterial
fungal
series,
three
human
cancer
cell
lines
examined
discovering
reactive
role
central
M
in
CuLtz
respectively.
binding
character
calf
thymus
DNA,
that
is,
estimated
based
on
variation
viscometric/spectrophotometric
features.
bimetallic‐chelates
represented
more
distinguished
inhibitive
attitudes
than
regarded
one
zones
(mm)
half‐inhibited
concentration
(
IC
50
,
μM)
studied
microbes
tumor
cells,
examination
action
DNA
approved
according
enhanced
viscosity
electronic
spectral
changes.
Also,
constants
(14.09,
15.09,
16.12
10
7
mol
−1
dm
3
),
Gibb's
free
energy
(−42.06,
−45.23,
−46.41
kJ
chromism
(mainly
hypo
modes)
are
assigned
estimate
modes.
Rewardingly,
MLtz
displayed
modified
regarding
their
hydrophobicity/lipophilicity.
Deleted Journal,
Год журнала:
2024,
Номер
1, С. 100008 - 100008
Опубликована: Июнь 2, 2024
The
electronic
density
of
states
is
a
property
the
material
that
extensively
used
in
quantum
systems
condensed
matter
physics.
It
refers
to
energy
level
electrons
solid
crystal.
One
most
current
ways
compute
it
by
Density
Functional
Tight
Binding
(DFTB),
given
geometry
material.
Nevertheless,
this
computation
could
be
very
computationally
demanding,
although
applied
some
materials
with
reduced
number
atoms.
This
paper
presents
method
deduce
states,
which
based
on
neural
network,
thus,
almost
linear
respect
atoms
Specifically,
we
have
our
metal
oxide
structure
interacting
nucleic
base
guanine.
We
focused
stoichiometric
and
O-defective
anatase
TiO2
(101)
surfaces.
data
set
needed
train
network
has
been
obtained
DFTB+
numerical
solver
an
initial
molecular
model,
computed
track
time-dependent
their
associated
states.
validated
predicted
deduced
DFTB
tends
similar,
opening
door
other
computations
such
introducing
process
generating
analysis.
