Royal Society Open Science,
Год журнала:
2025,
Номер
12(2)
Опубликована: Фев. 1, 2025
Synthetic
additives
used
in
petrochemical
products,
such
as
plastics,
rubbers,
resins
and
polymers,
can
enter
the
environment
contaminants
pollute
aquatic
soil
environment.
Thus,
using
natural-based
alternative
compounds
has
excellent
potential
to
reduce
negative
impact.
In
this
study,
role
of
isothiocyanate
derivatives
Cp
1
–Cp
4
,
i.e.
allylisothiocyanate,
1-isothiocyanate-3-methylbutane,
4-methylphenyl
2-phenylethyl
use
primary
antioxidant
was
studied
via
their
HO
•
-radical
scavenging
activity.
Formal
hydrogen
transfer,
radical
adduct
formation
single
electron
transfer
mechanisms
were
investigated
water
pentyl
ethanoate
(PEA)
density
functional
theory
at
M06-2X/6-311++G(3df,3pd)//M06-2X/6-311++G(d,p)
level
theory.
The
results
illustrated
high
-scavenging
activity
with
rate
constants
about
10
8
–10
9
M
−1
s
.
Allylisothiocyanate
represents
most
efficient
-scavenger
k
overall
5.20
×
1.85
PEA.
These
allow
us
enrich
data
on
effective
from
natural
sources
radicals-induced
oxidation
processes
different
environmental
conditions.
Royal Society Open Science,
Год журнала:
2025,
Номер
12(2)
Опубликована: Фев. 1, 2025
Synthetic
additives
used
in
petrochemical
products,
such
as
plastics,
rubbers,
resins
and
polymers,
can
enter
the
environment
contaminants
pollute
aquatic
soil
environment.
Thus,
using
natural-based
alternative
compounds
has
excellent
potential
to
reduce
negative
impact.
In
this
study,
role
of
isothiocyanate
derivatives
Cp
1
–Cp
4
,
i.e.
allylisothiocyanate,
1-isothiocyanate-3-methylbutane,
4-methylphenyl
2-phenylethyl
use
primary
antioxidant
was
studied
via
their
HO
•
-radical
scavenging
activity.
Formal
hydrogen
transfer,
radical
adduct
formation
single
electron
transfer
mechanisms
were
investigated
water
pentyl
ethanoate
(PEA)
density
functional
theory
at
M06-2X/6-311++G(3df,3pd)//M06-2X/6-311++G(d,p)
level
theory.
The
results
illustrated
high
-scavenging
activity
with
rate
constants
about
10
8
–10
9
M
−1
s
.
Allylisothiocyanate
represents
most
efficient
-scavenger
k
overall
5.20
×
1.85
PEA.
These
allow
us
enrich
data
on
effective
from
natural
sources
radicals-induced
oxidation
processes
different
environmental
conditions.
