Polycyclic aromatic compounds,
Год журнала:
2023,
Номер
unknown, С. 1 - 23
Опубликована: Окт. 24, 2023
Utilizing
NMR
(1H-NMR
and
13C-NMR),
FT-IR,
UV-Visible,
quantum
chemical
approaches
by
using
the
DFT
technique,
experiments
on
2-phenylthioanline
were
carried
out.
The
B3LYP
method
6-311++G(d,p)
basis
set
used
to
optimize
molecular
structure
vibrational
modes.
ideal
binding
parameters
match
up
well
with
experimental
parameters.
VEDA
successfully
finished
assignments
concerning
distribution
of
potential
energy.
GIAO
was
calculate
shifts
in
1H-NMR
13C-NMR,
outcomes
compared
spectra.
TDDFT
approach
CPCM
solvent
model
examine
electronic
properties
such
as
UV-Vis
(in
gas
phase,
methanol,
Acetone,
DCM),
results
HOMO/LUMO
energy
values
provide
sufficient
proof
such.
Molecular
docking
dynamic
simulations
out
a
2HI4
protein
target
gave
best
result
among
three
proteins.
