Molecular Physics,
Journal Year:
2024,
Volume and Issue:
unknown
Published: Oct. 29, 2024
The
study
extensively
examined
N,N'-(4-methyl-1,3-phenylene)bis(1-(2,4-dichlorophenyl)methanimine)
(6D).
Advanced
spectroscopic
techniques,
including
IR,
Raman,
NMR,
and
UV-VIS
spectroscopies,
were
employed
to
analyse
the
molecule.
Schiff
base
was
ultimately
confirmed
using
NMR
spectrum
analysis.
revealed
a
notable
bathochromic
change
in
compound,
indicating
their
electronic
transitions.
By
HOMO–LUMO
bond
gap
titled
compound
reactivity
sites
identified.
6D
band
is
3.70
eV.
Various
wave
function
investigations
like
MESP,
HOMO–LUMO,
RDG,
ELF,
LOL,
ALIE
conducted
elucidate
distribution
of
charge,
providing
valuable
insights
into
behaviour
molecules.
biological
probability
synthesised
assessed
docking
study.
Using
MEP
investigations,
we
confirm
nucleophilic
electrophilic
attacking
sites.
In
study,
protein
Bovine
cytochrome
bc1
complex
stigma
Tellin
bound
(PDB
ID–1PP9)
downloaded.
identified
most
stable
minimum
binding
energy
–6.26
kcal/mol.
