Design, synthesis and multifunctional bioactivity evaluation of a novel Dipyrazolo[1,5]diazocine-3,8-dione derivative Insights from XRD, Hirshfeld surface analysis surface, DFT studies, NBO, QTAIM, and Molecular Docking
Journal of Molecular Structure,
Год журнала:
2025,
Номер
unknown, С. 142873 - 142873
Опубликована: Июнь 1, 2025
Язык: Английский
Comparative Study of Two Spectral Methods for Estimating the Excited State Dipole Moment of Non-Fluorescent Molecules
Molecules,
Год журнала:
2024,
Номер
29(14), С. 3358 - 3358
Опубликована: Июль 17, 2024
The
electronic
absorption
spectral
characteristics
of
cycloimmonium
ylids
with
a
zwitterionic
structure
have
been
analyzed
in
forty-three
solvents
different
hydrogen
bonding
abilities.
two
lack
fluorescence
emission
but
are
very
dynamic
spectra.
Using
the
maximum
ICT
band,
goal
was
to
establish
an
accurate
relationship
between
shift
visible
band
and
solvent
parameters
estimate
descriptors
first
(the)
excited
state:
dipole
moment
polarizability.
Two
procedures
were
involved:
variational
method
relationships
Abe
model.
results
indicate
that
state
methylids
decreases
process
comparison
ground
state.
introduction
correction
term
model
neglects
intermolecular
H-bonding
interactions
leads
more
determination
descriptors.
strong
solvatochromic
response
both
has
further
applied
distinguishing
as
function
their
specific
parameters.
Principal
component
analysis
five
selected
properties,
including
charge
transfer
band.
discriminate
several
binary
mixtures.
Язык: Английский
Robust Organocatalytic Three-Component Approach to 1,3-Diarylallylidene Pyrazolones via Consecutive Double Condensation Reactions
The Journal of Organic Chemistry,
Год журнала:
2024,
Номер
unknown
Опубликована: Ноя. 16, 2024
A
robust
pyrrolidine-BzOH
salt-catalyzed
one-pot
three-component
reaction
involving
4-unsubstituted
pyrazolones,
aryl/heteroarylaldehydes,
and
aryl
methyl
ketones
is
reported
for
the
first
time.
This
catalytic
process
fortifies
an
efficient
method,
allowing
practical
synthesis
of
a
wide
array
synthetically
useful
1,3-diarylallylidene
pyrazolones
in
good
to
high
yields
exclusively
their
single
geometrical
isomer
forms.
Furthermore,
this
catalyst
facilitates
sequential
double
condensation
under
thermal
conditions,
thereby
enabling
two
consecutive
C═C
bonds
through
displacement
groups.
Moreover,
organocatalytic
technique
achieves
100%
carbon
atom
economy,
marking
significant
step
forward
toward
sustainable
synthesis.
Язык: Английский
Electron Donor-Acceptor Complex Enabled Photocascade Strategy for Synthesis of trans-Dihydrofuro[3,2-c]chromen-4-one Scaffolds via Radical Conjugate Addition of Pyridinium Ylide
Chemical Communications,
Год журнала:
2024,
Номер
unknown
Опубликована: Янв. 1, 2024
A
photocascade
strategy
is
disclosed
for
the
synthesis
of
trans
-dihydrofurocoumarin
utilising
EDA
complex
followed
by
1,4-radical
conjugate
addition
pyridinium
ylide.
Язык: Английский
Highly Diastereoselective Synthesis of 2,3-Dihydropyrroles via Formal [4 + 1] Annulation Reaction of α,β-Unsaturated Imines and in Situ Generated Pyridinium Ylide
The Journal of Organic Chemistry,
Год журнала:
2024,
Номер
unknown
Опубликована: Дек. 20, 2024
We
report
a
cascade
approach
for
the
synthesis
of
2,3-dihydropyrroles
derivatives
via
formal
[4
+
1]
annulation
reaction
α,β-unsaturated
imines
with
Язык: Английский