Molecular Simulation,
Journal Year:
2023,
Volume and Issue:
49(15), P. 1431 - 1441
Published: July 24, 2023
ABSTRACTABSTRACTIn
this
article,
we
present
the
influence
of
substituents
with
different
electron-donating
(ED)
powers
on
coordination
properties
bis(benzoyloxy)dimethylsilane
(BDMS)
MgCl2
support
Ziegler–Natta
(ZN)
catalysts
through
molecular
simulation
adsorption
adducts.
Thermodynamically,
most
favourable
structure
was
found
diaminoborane
substituent
in
a
bridging
mode
(110)
crystalline
facet,
representing
37.63%
increase
at
PBEh/TZVP
strength
original
silyl
ester.
Generally,
higher
ED
substituent,
exergonicity
donor
coordination.
All
new
donors
except
those
containing
nitro
and
formyl
groups
are
preferably
chemisorbed
surface.
While
nitro,
formyl,
vinyl,
hydroxyl
substitutions
deteriorated
isotacticity
polymer,
group
predicted
to
enhance
isotactic
index
by
306%
relative
donor.
Particularly,
nitrophenyl
could
improve
69%
while
its
complexation
remained
thermodynamically
controlled
regime.
Overall,
DFT
study
demonstrated
how
systematic
exploration
over
wide
range
power
can
help
design
Lewis
base
for
ZN
catalysis.KEYWORDS:
DFTelectron
donorMgCl2Ziegler–Natta
catalystsubstituent
effect
AcknowledgementsThe
assistance
received
from
Ms.
Mahboobeh
Balar
is
gratefully
acknowledged.Disclosure
statementNo
potential
conflict
interest
reported
author(s).
Inorganic Chemistry,
Journal Year:
2024,
Volume and Issue:
63(24), P. 11079 - 11091
Published: June 6, 2024
Organonickel
complexes
containing
α-diimine
ligands
[Ni(C6F5)2(N∧N)]
(N∧N
=
2,2′-bipyridine
(bpy),
2,9-dimethyl-1,10-phenanthroline
(dmphen),
3,4,7,8-tetramethyl-1,10-phenanthroline
(tmphen),
dipyrido[3,2-a:2′,3′-c]phenazine
(dppz),
1,4-bis(isopropyl)-1,4-diazabutadiene
(iPr-DAB),
and
1,4-bis(2,6-dimethylphenyl)-1,4-diazabutadiene
(Xyl-DAB)
were
prepared
studied
structurally,
spectroscopically,
electrochemically.
Their
molecular
structures
from
single-crystal
X-ray
diffraction
show
near-perfect
square
planar
Ni(II)
coordination
except
in
the
case
of
dmphen.
Primary
reversible
electrochemical
reductions
range
−1
to
−2
V
vs
ferrocene/ferrocenium
couple
lead
mainly
diimine-localized
radical
anion
complexes,
while
secondary
−2.5
dianion
as
shown
through
spectroelectrochemistry.
Irreversible
metal-centered
oxidations
at
around
0.7
result
rapid
aryl–aryl
reductive
elimination
formation
decafluorobiphenyl.
No
photoluminescence
was
detected
for
chromophoric
room
temperature.
At
77
K
frozen
glassy
2-Me-THF
matrices,
weak
dmphen
tmphen
derivatives,
with
broad
emission
bands
peaking
570
nm.
All
results
are
rationalized
support
(TD-)DFT
calculations,
highlighting
role
C6F5
ligand
different
systems.
Chinese Journal of Chemistry,
Journal Year:
2023,
Volume and Issue:
41(21), P. 2855 - 2865
Published: May 31, 2023
Comprehensive
Summary
Nickel(II)
complexes
with
pyrazole‐based
ligands
are
widely
employed
in
catalysis
of
ethylene
oligomerization
and
subsequent
Friedel‐Crafts
alkylation
toluene.
We
have
prepared
ten
new
nickel(II)
dibromide
various
substituted
bis(azolyl)methanes.
They
been
characterized
using
1
H
NMR,
IR,
high
resolution
mass
spectrometry
elemental
analysis.
The
structures
three
unambiguously
established
X‐ray
diffraction.
It
was
found
that
these
the
presence
Et
2
AlCl
or
3
Al
Cl
active
both
processes
(activity
up
to
3720
kg
oligomer
·mol[Ni]
−1
·h
).
use
results
a
higher
share
alkylated
products
(up
60%).
Moreover,
catalytic
systems
activated
produced
small
amounts
odd
carbon
number
olefins
0.8%).
used
as
trap
for
previously
undetected
short‐chain
(C
C
5
Chemistry - A European Journal,
Journal Year:
2023,
Volume and Issue:
30(6)
Published: Oct. 31, 2023
o-Hydroxyarylphosphanes
are
fascinating
compounds
by
their
multiple-reactivity
features,
attributed
to
the
ambident
hard
and
soft
Lewis-
also
Brønstedt
acid-base
properties,
wide
tuning
opportunities
via
backbone
substituents
with
±mesomeric
inductive,
at
P
in
o-position
O
steric
effects,
addition,
configurational
stability
three-valent
phosphorus.
Air
sensitivity
may
be
overcome
reversible
protection
BH
Chinese Journal of Chemistry,
Journal Year:
2022,
Volume and Issue:
41(9), P. 1037 - 1044
Published: Dec. 15, 2022
Comprehensive
Summary
Direct
copolymerization
of
olefin
with
polar
monomers
via
a
coordination‐insertion
mechanism
appears
as
the
most
efficient
and
attractive
method
to
prepare
functionalized
polyolefins.
Herein,
we
carried
out
direct
ethylene
allyl
acrylate
by
bulky
phosphino‐phenolate
nickel
catalyst,
in
which
high‐molecular‐weight
copolymers
bearing
five‐membered
six‐membered
ring
structures
were
afforded.
NMR
FT‐IR
analyses
revealed
multiplex
structure
obtained
copolymers,
both
noncyclic
structural
units
pendant
moiety
(A)
well
(B)
cyclic
units,
γ
‐butyrolactones
(C)
δ
‐valerolactone
(D)
found.
Exhilaratingly,
content
different
produced
copolymer
could
be
tuned
adjusting
concentration
comonomer.
Moreover,
also
proved
that
nickel‐based
catalyst
produce
related
significantly
enhanced
molecular
weights
compared
palladium‐based
under
same
conditions.
Energies,
Journal Year:
2022,
Volume and Issue:
15(20), P. 7686 - 7686
Published: Oct. 18, 2022
To
implement
a
circular
economy
policy,
methods
of
using
waste
products
as
starting
point
for
other
technologies
are
constantly
researched.
One
the
that
should
be
disposed
after
use
is
engine
oil
(WEO).
Despite
permanent
introduction
electrification
cars,
number
combustion
vehicles
(and,
thus,
production
WEO)
increasing.
For
these
reasons,
reuse
WEOs
extremely
important;
e.g.,
to
oils
energy
purposes.
potential
uses
this
type
fuel
cells
(for
direct
electricity
production).
lower
costs
electrodes
cells,
catalysts
do
not
contain
precious
metals
being
sought.
This
work
shows
research
WEO
electrooxidation
feasibility
with
Ni-Co
and
Cu-B
catalysts.
The
results
showed
emulsion
on
in
an
electrolyte
(a
water
solution
sulfuric
acid).
Moreover,
it
was
shown
occurred
all
concentrations
measurement
temperatures
(20–80
°C).
highest
current
density
obtained
measurements
11
mA
cm−2
(at
60
°C)
electrode.
Global Challenges,
Journal Year:
2023,
Volume and Issue:
8(1)
Published: Dec. 21, 2023
Separating
valuable
materials
such
as
dyes
from
wastewater
using
membranes
and
returning
them
to
the
production
line
is
a
desirable
environmental
economical
procedure.
However,
sometimes,
besides
filtration,
adsorption,
separation
processes,
pollutant
destruction
also
can
be
suitable
photocatalytic
membranes.
The
art
of
producing
nanohybrid
in
contrast
with
nanocomposites
encompasses
nanomaterial
synthesis
new
product
different
properties
raw
for
nanohybrids
versus
composition
nanomaterials
nanocomposites.
According
findings
this
research,
confirming
proper
one
challenge
that
overcome
by
analyses,
other
researchers'
reports,
theoretical
assessment
physical
or
chemical
reactions.
application
organic-inorganic
frameworks
another
discussed
present
work.
findings,
Nanohybrid
Membranes
(NHMs)
achieve
100%
decolorization,
but
cannot
eliminate
salts
dyes,
although
removal
efficiency
notable
some
salts,
especially
divalent
salts.
Hydrophilicity,
antifouling
properties,
flux,
pressure,
costs,
usage
frequency,
mechanical,
chemical,
thermal
stabilities
NHMs
should
considered.