Applied Organometallic Chemistry,
Journal Year:
2024,
Volume and Issue:
unknown
Published: Nov. 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,
Journal Year:
2024,
Volume and Issue:
11(16), P. 4391 - 4401
Published: Jan. 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,
Journal Year:
2024,
Volume and Issue:
14(15), P. 4302 - 4310
Published: Jan. 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,
Journal Year:
2024,
Volume and Issue:
48(25), P. 11360 - 11365
Published: Jan. 1, 2024
The
mechanism,
role
of
catalyst
and
origin
stereoselectivity
for
the
isomerization
reaction
BCB
catalyzed
by
a
chiral
Brønsted
acid
(CBA)
have
been
revealed
in
detail
using
DFT
calculations.
In
the
present
study,
mechanism,
origin
of
chemoselectivity,
and
substituent
effects
phosphine-catalyzed
ring-opening
reaction
cyclopropyl
ketone
have
been
investigated
using
DFT
method.
Multiple
pathways,
including
formation
hydrofluorenone,
Cloke-Wilson
product,
cyclopenta-fused
were
studied
compared.
The
computational
results
show
that
pathway
for
hydrofluorenone
is
most
favorable
one,
which
involves
four
processes:
nucleophilic
substitution
to
open
three-membered
ring,
an
intramolecular
Michael
addition
enolate
intermediate,
[1,5]-proton
transfer
give
ylide,
Wittig
deliver
final
product.
For
disclosing
structural
analysis
local
reactivity
index
performed.
Moreover,
also
considered
QTAIM
analysis.
current
study
would
provide
useful
insights
understanding
chemoselective
reactions.
The Journal of Organic Chemistry,
Journal Year:
2024,
Volume and Issue:
89(15), P. 10748 - 10759
Published: July 12, 2024
Density
functional
theory
(DFT)
calculations
were
conducted
to
explore
the
mechanisms
and
origins
of
regio-
stereoselectivities
underlying
[3
+
3]
annulation
reaction
between
α-bromoenals
5-aminoisoxazoles
with
Asian Journal of Organic Chemistry,
Journal Year:
2024,
Volume and Issue:
unknown
Published: Oct. 24, 2024
Abstract
In
the
present
study,
mechanism,
origin
of
stereoselectivity,
and
role
catalyst
organocatalytic
homologation
reaction
between
phenyl
boronate
trifluoromethyl
diazomethane
have
been
theoretically
investigated
using
density
functional
theory
(DFT)
method.
Based
on
calculations,
in
situ
generated
ethanol
plays
significant
triggering
reaction.
Moreover,
[1,2]‐boron
migration
process
is
stereoselectivity‐determining
step,
with
S
‐configured
isomer
being
predominantly.
addition,
NCI
analysis
performed
to
disclose
stereoselectivity.
