Applied Organometallic Chemistry,
Год журнала:
2024,
Номер
unknown
Опубликована: Ноя. 19, 2024
ABSTRACT
In
this
work,
the
mechanistic
investigation
on
cobalt‐catalyzed
CH
functionalization
of
O
‐acyl
oxime
and
verification
origin
selectivities
are
employed
using
density
functional
theory
(DFT)
method.
Based
calculations,
most
energetically
favorable
pathway
contains
four
steps:
coordination
Co(III)
species
to
oxime,
para
‐selective
activation
give
a
five‐membered
cobaltacycle,
[2,1]‐alkyne
insertion,
redox‐cyclization
final
product
regenerate
species.
IRC
calculations
clearly
indicate
that
process
occurs
in
concerted
but
highly
asynchronous
manner.
The
structural
analysis
reveals
‐CH
preferentially
mainly
due
less
steric
hindrance.
FMO
energetic
span
model
used
disclose
regioselectivity
chemoselectivity,
respectively.
Organic Chemistry Frontiers,
Год журнала:
2024,
Номер
11(16), С. 4391 - 4401
Опубликована: Янв. 1, 2024
The
mechanism
and
origin
of
regio-
diastereoselectivity
in
the
reaction
divergent
[3
+
2]
annulation
aliphatic
aldimines
with
alkenes
by
scandium-catalyzed
β-C(sp
3
)–H
activation
have
been
revealed
detail
using
DFT
calculations.
Catalysis Science & Technology,
Год журнала:
2024,
Номер
14(15), С. 4302 - 4310
Опубликована: Янв. 1, 2024
The
reaction
mechanism
and
origin
of
stereoselectivity
the
NHC-catalyzed
transformation
an
acyl
azolium
intermediate
have
been
theoretically
investigated
using
DFT
method.
New Journal of Chemistry,
Год журнала:
2023,
Номер
47(35), С. 16636 - 16642
Опубликована: Янв. 1, 2023
A
general
mechanistic
map
of
the
PPh
3
-catalyzed
transformation
reaction
MBH
carbonate
has
been
theoretically
studied
and
NCI
ELF
analyses
are
performed
to
disclose
origins
selectivities
role
catalyst,
respectively.
The Journal of Organic Chemistry,
Год журнала:
2024,
Номер
89(11), С. 7521 - 7530
Опубликована: Май 16, 2024
This
study
reports
a
protocol
for
the
highly
regioselective
photocatalyzed
C–H
nitrosylation
of
imidazo[1,2-a]pyridine
scaffolds
at
C3
position
under
combination
visible-light
irradiation
and
continuous
flow
without
any
external
photocatalyst.
involves
mild
safe
conditions
shows
good
tolerance
to
air
water
along
with
excellent
functional
group
compatibility
site
selectivity,
generating
various
3-nitrosoimidazo[1,2-a]pyridines
in
yields
photocatalyst-,
oxidant-,
additive-free
conditions.Notably,
proposed
reaction,
which
introduces
chromophore
NO
into
scaffolds,
occurs
efficiently
additional
photocatalyst
owing
intense
light-absorption
characteristics
products.
could
guide
future
studies
on
development
green
organic-synthesis
strategies
wide
variety
potential
applications.
