The Royal Society of Chemistry eBooks,
Год журнала:
2022,
Номер
unknown, С. 1 - 15
Опубликована: Ноя. 14, 2022
The
selected
research
papers
on
theoretical
aspects
of
nuclear
magnetic
shielding
published
from
1
January
to
31
December
2021
are
shortly
reviewed
in
this
chapter.
Among
the
reported
studies
mainly
density
functional
theory
(DFT)
predictions
for
free
molecules,
as
well
solution,
modeled
by
polarizable
continuum
model
(PCM).
calculations
solids
getting
more
common
period
time.
Due
their
relatively
high
computational
price,
number
ab
initio
and
high-level
calculated
shieldings
is
significantly
lower.
In
several
reports
results
additionally
improved
inclusion
zero-point
vibration
temperature
correction
(ZPVC
TC),
As
before,
most
have
been
performed
using
non-relativistic
approach.
Abstract
In
this
work,
we
have
reported
the
spectral
and
several
other
properties
of
3‐(5‐bromobenzofuran‐3‐ylmethyl)‐5‐(4‐methoxy‐phenyl)‐4H‐[1,2,4]triazole
(BBT)
molecule.
Primarily,
experimental
computational
analyses
been
conducted
for
molecule
compared
results.
The
studies
by
Gaussian
software
with
help
DFT/B3LYP/6‐311++G
(d,
p)
basis
set.
First,
optimised
BBT
to
conduct
overall
studies.
detailed
vibrational
carried
out.
electronic
absorption
emission
spectra
observed
in
a
variety
solvents
different
solvent
parameters
like
refractive
index
n
,
dielectric
constant
ϵ
.
solvatochromic
studies,
bathochromic
(red)
shift
as
an
outcome
solute‐solvent
interaction
due
π
→
transition.
correlation
methods
experimentally
investigated
ground
excited‐state
dipole
moments.
Along
these
also
Frontier
Molecular
Orbital
(FMO)
Electrostatic
Potential
(MEP)
analyses.
Further,
docking
drug
likeness
performed
determine
pharmacological
title
Vietnam Journal of Chemistry,
Год журнала:
2024,
Номер
unknown
Опубликована: Окт. 25, 2024
Abstract
Naringenin
has
been
proven
to
inhibit
cell
proliferation,
which
anticancer
properties.
The
role
of
molecule
in
lung
cancer
and
its
processes
are
yet
unknown.
is
chemically
called
as
5,7‐dihydroxy‐2‐(4‐hydroxyphenyl)
chroman‐4‐one,
was
optimized
geometrical
parameters
analysis
such
bond
length,
angle
torsion
were
analyzed
from
by
utilizing
Gaussian
09
W
program.
Characterizations
B3LYP
density
functional
theory
with
basis
set
6–311G
(d,p).
energy
value
molecules
(ground
state)
HOMO
−4.616,
LUMO
for
−0.169
(first
excited
energies
also
predicted
cap
4.446.
ADMET
drug
likeness
the
title
compound
predicted,
it's
qualified
Lipinski's
rule
five.
molecular
structural
changes,
distribution
reactive
site
investigated
MEP
(Molecular
Electrostatic
Potential)
analyses
spans
−0.118eO
0.118eO.
state
(DOS)
used
know
orbital
contribution
selected
compound.
It
determined
that
active
B‐RAF
inhibitor
(PDB
code:
4MNF)
a
binding
−8.9
based
on
docking
conformational
changes.
From
this
study,
will
be
expected
undergo
essential
future
chemotherapy
agent
patient.
Chemical Physics Impact,
Год журнала:
2023,
Номер
7, С. 100363 - 100363
Опубликована: Ноя. 4, 2023
Optically
good
quality
morpholine
p-nitrophenol
(MPN)
crystal
was
effectively
grown
from
a
slow
evaporation
technique.
Unit
cell
parameters
of
MPN
were
estimated
by
single
X-ray
diffraction
and
it
crystallizes
in
the
P21/c
space
group.
The
existence
several
functional
groups
is
established
FTIR
analysis.
UV-vis-NIR
spectroscopy
inspected
lower
cut-off
wavelength
band
gap
energy
MPN.
A
fluorescence
spectral
analysis
carried
out.
Experimental
computational
calculations
nonlinear
optical
activity
have
been
studied.
second
harmonic
generation
1.9
times
greater
than
reference
KDP
material.
Using
Z-scan
approach,
crystal's
third-order
NLO
susceptibility
(χ3)
determined.
laser
damage
threshold
studied
as
5.12
GW/cm2.
highest
occupied
molecular
orbital
(HOMO),
lowest
unoccupied
(LUMO)
tying-up
explorations
executed.
Ground
state
enhanced
geometry
electrostatic
potential
(MEP)
analysed.
