ACS Catalysis,
Journal Year:
2025,
Volume and Issue:
unknown, P. 4450 - 4459
Published: Feb. 28, 2025
Enantioselective
electrocatalyzed
C–H
activations
have
emerged
as
a
transformative
platform
for
the
assembly
of
value-added
chiral
organic
molecules.
Despite
recent
progress,
construction
multiple
C(sp3)-stereogenic
centers
via
C(sp3)–C(sp3)
bond
formation
has
thus
far
proven
to
be
elusive.
In
contrast,
we
herein
report
an
annulative
activation
strategy,
generating
Fsp3-rich
molecules
with
high
levels
diastereo-
and
enantioselectivity.
κ2-N,O-oxazoline
preligands
were
effectively
employed
in
enantioselective
cobalt(III)-catalyzed
reactions.
Using
DFT-derived
descriptors
regression
statistical
modeling,
performed
parametrization
study
on
modularity
preligands.
The
resulted
model
describing
ligands'
selectivity
characterized
by
key
steric,
electronic,
interaction
behaviors.
Chemical Science,
Journal Year:
2024,
Volume and Issue:
15(24), P. 9026 - 9046
Published: Jan. 1, 2024
The
excessive
production
of
nitrogen
oxides
(NO
x
)
from
energy
production,
agricultural
activities,
transportation,
and
other
human
activities
remains
a
pressing
issue
in
atmospheric
environment
management.
Journal of Chemical Information and Modeling,
Journal Year:
2024,
Volume and Issue:
64(8), P. 2955 - 2970
Published: March 15, 2024
Chemical
reactions
serve
as
foundational
building
blocks
for
organic
chemistry
and
drug
design.
In
the
era
of
large
AI
models,
data-driven
approaches
have
emerged
to
innovate
design
novel
reactions,
optimize
existing
ones
higher
yields,
discover
new
pathways
synthesizing
chemical
structures
comprehensively.
To
effectively
address
these
challenges
with
machine
learning
it
is
imperative
derive
robust
informative
representations
or
engage
in
feature
engineering
using
extensive
data
sets
reactions.
This
work
aims
provide
a
comprehensive
review
established
reaction
featurization
approaches,
offering
insights
into
selection
features
wide
array
tasks.
The
advantages
limitations
employing
SMILES,
molecular
fingerprints,
graphs,
physics-based
properties
are
meticulously
elaborated.
Solutions
bridge
gap
between
different
will
also
be
critically
evaluated.
Additionally,
we
introduce
frontier
pretraining,
holding
promise
an
innovative
yet
unexplored
avenue.
Chemical Science,
Journal Year:
2025,
Volume and Issue:
unknown
Published: Jan. 1, 2025
Label
ranking
is
introduced
as
a
conceptually
new
means
for
prioritizing
experiments.
Their
simplicity,
ease
of
application,
and
the
use
aggregation
facilitate
their
ability
to
make
accurate
predictions
with
small
datasets.
ACS Catalysis,
Journal Year:
2025,
Volume and Issue:
unknown, P. 4450 - 4459
Published: Feb. 28, 2025
Enantioselective
electrocatalyzed
C–H
activations
have
emerged
as
a
transformative
platform
for
the
assembly
of
value-added
chiral
organic
molecules.
Despite
recent
progress,
construction
multiple
C(sp3)-stereogenic
centers
via
C(sp3)–C(sp3)
bond
formation
has
thus
far
proven
to
be
elusive.
In
contrast,
we
herein
report
an
annulative
activation
strategy,
generating
Fsp3-rich
molecules
with
high
levels
diastereo-
and
enantioselectivity.
κ2-N,O-oxazoline
preligands
were
effectively
employed
in
enantioselective
cobalt(III)-catalyzed
reactions.
Using
DFT-derived
descriptors
regression
statistical
modeling,
performed
parametrization
study
on
modularity
preligands.
The
resulted
model
describing
ligands'
selectivity
characterized
by
key
steric,
electronic,
interaction
behaviors.
