Hybrid Advances,
Journal Year:
2024,
Volume and Issue:
6, P. 100214 - 100214
Published: May 13, 2024
Quantum
chemical
calculations
employing
Density
Functional
Theory
(DFT)
with
6–31G
(d,p)
basis
sets
have
yielded
valuable
insights
into
the
molecular
structure,
Frontier
Molecular
Orbitals
(FMOs),
Mulliken
Charges,
and
Electrostatic
Potential
Maps
of
phenyl
isothiocyanate
(PITC)
molecule.
Spectral
analysis
PITC
has
been
conducted
including
Fourier
transform
infrared
(FTIR),
Raman
(FT-RAMAN),
Nuclear
Magnetic
Resonance
(NMR),
ultraviolet-visible
(UV-Vis)
spectroscopy
by
theoretical
method.
Additionally,
global
descriptive
parameters
thermal
properties
also
determined.
The
Nonlinear
Optical
characteristic
(NLO)
assessed
in
gas
phase
using
same
level
theory.
investigation
toxicity
revealed
that
studied
molecule
exhibits
drug-like
characteristics
is
non-toxic.
docking
studies
employed
to
investigate
hydrogen
bond
interactions,
elucidating
minimal
binding
energy
compound.
outcomes
strongly
suggest
significant
biological
activity
Phenyl
Isothiocyanate,
emphasizing
its
potential
as
a
potent
phytochemical.
