DFT study on isothiourea-catalyzed C–C bond activation of cyclobutenone: the role of the catalyst and the origin of stereoselectivity
D.C. Li,
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Yang Wang
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Organic & Biomolecular Chemistry,
Journal Year:
2024,
Volume and Issue:
22(13), P. 2662 - 2669
Published: Jan. 1, 2024
The
mechanism
of
organocatalytic
C-C
bond
activation
have
been
theoretically
investigated.
Language: Английский
Mechanistic studies on an isothiourea-catalyzed reaction of an aromatic ester with an imine
Meng-Qing Yang,
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Yang Wang
No information about this author
Molecular Catalysis,
Journal Year:
2024,
Volume and Issue:
567, P. 114445 - 114445
Published: Aug. 10, 2024
Language: Английский
Theoretical Investigation on A Chiral Brønsted acid (CBA)-Catalyzed Isomerization Reaction of BCB: Mechanism and Origin of Stereoselectivity
Yu-Nuo Wang,
No information about this author
Yang Wang
No information about this author
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.
Language: Английский
Theoretical investigation on the reaction mechanism and origin of stereoselectivity of a three-component coupling reaction under organocatalysis
Yujian Yu,
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Lujun Zhang,
No information about this author
Yang Wang
No information about this author
et al.
Molecular Catalysis,
Journal Year:
2025,
Volume and Issue:
573, P. 114819 - 114819
Published: Jan. 6, 2025
Language: Английский
Mechanistic studies on phosphine-catalyzed [4 + 3] annulation of β′-acetoxy allenoate with 1C,3N-dinucleophile
Kui Yuan,
No information about this author
Haoran Yang,
No information about this author
Yang Wang
No information about this author
et al.
Computational and Theoretical Chemistry,
Journal Year:
2024,
Volume and Issue:
1241, P. 114924 - 114924
Published: Oct. 19, 2024
Language: Английский
DFT Study on the Mechanism of Phosphine-Catalyzed Ring-Opening Reaction of Cyclopropyl Ketone
Organic & Biomolecular Chemistry,
Journal Year:
2024,
Volume and Issue:
unknown
Published: Jan. 1, 2024
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.
Language: Английский
DABCO-catalyzed mono- and bisallylation of β,γ-unsaturated ketones with Morita-Baylis-Hillman carbonates
Guizhou Yue,
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Biao Du,
No information about this author
Qiumi Wang
No information about this author
et al.
New Journal of Chemistry,
Journal Year:
2024,
Volume and Issue:
48(35), P. 15446 - 15451
Published: Jan. 1, 2024
Mono-
and
bisallylation
of
β,γ-unsaturated
ketones
with
MBH
carbonates
in
the
presence
DABCO
at
rt,
offered
α-2-alkoxycarbonyl,
α,α-di(2-alkoxycarbonyl)
α,γ-di(2-alkoxycarbonyl)
α,β-unsaturated
moderate
to
excellent
yields.
Language: Английский
DFT Study in An Asymmetric Organocatalytic Homologation: Mechanism, Origin of Stereoselectivity
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.
Language: Английский
Elucidating the Mechanism and Selectivities of Cobalt‐Catalyzed Transformation of O‐Acyl Oxime
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.
Language: Английский