Hydroxyethyl Urea Crystal Hydrate: Experimental and Theoretical Study
Published: Jan. 1, 2025
Hydroxyethyl
urea
is
an
important
derivative
that
finds
wide
application
in
various
fields
from
cosmetics
to
a
component
of
low-freezing
batteries.
In
all
areas
its
application,
special
attention
paid
non-covalent
interactions
with
water.
this
work,
we
investigated
the
hydroxyethyl
water,
and
also
obtained
studied
crystal
hydrate
substance.
The
hydrates
were
by
experimental
theoretical
methods.
Thus,
introduction
water
molecules
into
hydroxyethylurea
leads
broadening
peaks
characteristic
FTIR,
on
diffractograms
it
affects
change
intensity.
From
calculation
results,
can
be
seen
hydrogen
(H)
atoms
bonded
nitrogen
HEU
represents
nucleophilic
region.
area
around
oxygen
(O)
representing
electrophilic
O-H...O
bond
lengths
clusters
range
1.685
2.066
Å.
electron
density
0.0178
0.0456
au.
energy
between
3,891
13,491
kcal/mol.
N-H...O
1.900
2.116
0.0185
0.0287
Energy
3,671
6,808
RDG
results
analysis
show
bonding
dominant
formation
HEU-n∙W
(n=1-12)
clusters.
Language: Английский
Calculation of the Energy of Intramolecular Hydrogen Bonds Using the Clipping Method: The Case of ω‐X‐1‐Alkanols, X(CH2)nOH
Journal of Physical Organic Chemistry,
Journal Year:
2025,
Volume and Issue:
38(5)
Published: March 24, 2025
ABSTRACT
Although
the
energies
of
intermolecular
hydrogen
bonds,
E
HB
,
can
be
ascertained
by
a
variety
approaches,
there
is
not
general
method
to
accurately
determine
for
intramolecular
IMHB
.
Structures
compounds
X(CH
2
)
n
OH
{X
=
F,
OH,
NH
Cl,
Br,
SH;
4–5}
are
calculated
and
then
“clipped”
form
complexes
CH
3
X•CH
such
that
critical
geometric,
spectroscopic,
electron
density
features
preserved.
The
parent
molecule
assumed
equal
complex.
Of
previous
methods
determining
molecular
tailoring
approach
(MTA)
comes
closest
values
from
this
work
with
differences
due
incomplete
cancellation
conformational
effects
in
MTA.
In
general,
parametric
fare
poorly,
only
being
effective
groups
similar
molecules.
cis
–
trans
isodesmic
approaches
limited
value
longer
carbon
chains
strain.
Language: Английский
Rational screening-validation and mechanism analysis of ionic liquids for peeling cathode materials off aluminum foil from end-of-life lithium-ion batteries
Chemical Engineering Journal,
Journal Year:
2025,
Volume and Issue:
unknown, P. 161975 - 161975
Published: March 1, 2025
Language: Английский
Influence of Solvent Polarity on the Conformer Ratio of Bicalutamide in Saturated Solutions: Insights from NOESY NMR Analysis and Quantum-Chemical Calculations
International Journal of Molecular Sciences,
Journal Year:
2024,
Volume and Issue:
25(15), P. 8254 - 8254
Published: July 28, 2024
The
study
presents
a
thorough
and
detailed
analysis
of
bicalutamide’s
structural
conformational
properties.
Quantum
chemical
calculations
were
employed
to
explore
the
properties
molecule,
identifying
significant
energy
differences
between
conformers.
Analysis
revealed
that
hydrogen
bonds
stabilise
conformers,
with
notable
variations
in
torsion
angles.
Conformers
classified
into
‘closed’
‘open’
types
based
on
relative
orientation
cyclic
fragments.
NOE
spectroscopy
different
solvents
(CDCl3
DMSO-d6)
was
used
preferences
molecule.
NOESY
experiments
provided
predominance
conformers
non-polar
presence
polar
solvents.
proportions
open
22.7
±
3.7%
CDCl3
59.8
6.2%
DMSO-d6,
while
closed
accounted
for
77.3
40.2
6.2%,
respectively.
This
comprehensive
underscores
solvent
environment’s
impact
its
behaviour.
findings
significantly
contribute
deeper
understanding
dynamics,
stimulating
further
exploration
drug
development.
Language: Английский
Evidence for the O–H···O=C Resonance‐Assisted Hydrogen Bond in Tropolones and Quantification of its σ‐ and π‐Components Using Molecular Tailoring Approach
ChemPhysChem,
Journal Year:
2024,
Volume and Issue:
25(23)
Published: Aug. 16, 2024
For
a
series
of
tropolones,
the
nature
intramolecular
O-H⋅⋅⋅O=C
hydrogen
bond
closing
five-membered
quasi-cycle
was
studied.
Enhancement
conjugation
in
hydrogen-bonded
rotamer
revealed.
Quantification
energy
tropolones
via
molecular
tailoring
approach
yields
values
range
from
15
to
20
kcal/mol
suggesting
that
interaction
has
resonance-assisted
bond.
The
total
divided
into
σ-
and
π-components.
magnitudes
substituted
can
be
controlled
by
electronic
properties
substituents
at
tropone
ring.
In
3-,
4-,
5-substituted
is
raised
due
electron-donating
lowered
electron-withdrawing
ones.
opposite
trend
observed
7-substituted
tropolones.
size
π-shares
plays
crucial
role
establishing
reason
for
occurrence
backbone
aromaticity,
since,
accordance
with
Hückel
rule,
10
π-electrons
are
delocalized.
Language: Английский
Thermophysical Properties and Molecular Interactions in Binary Mixtures of Oxolane with 2-Alkoxyethanols
Journal of Chemical & Engineering Data,
Journal Year:
2024,
Volume and Issue:
69(11), P. 3899 - 3913
Published: Oct. 17, 2024
Densities
(ρ),
viscosities
(η),
and
refractive
indices
(nD)
have
been
measured
for
binary
mixtures
of
oxolane
(tetrahydrofuran,
THF)
with
2-alkoxyethanols
(2-ethoxyethanol,
EE;
2-butoxyethanol,
BE)
over
the
entire
composition
range
at
temperatures
from
298.15
to
323.15
K
in
5
increments.
From
these
data,
excess
molar
volume
(VmE),
thermal
expansivity
(α),
(αE),
deviation
viscosity
(Δη),
free
energy
activation
viscous
flow
(ΔG≠)
its
(ΔG≠E),
index
(ΔnD)
were
calculated.
The
variations
properties
temperature
indicate
that
cross-hydrogen
bonding,
chain
length
effects,
molecular
packing
play
significant
roles
both
EE
+
THF
BE
systems.
ρ,
η,
nD
data
fitted
concentration-dependent
polynomial
equations,
while
(VmE,
Δη,
ΔG≠E,
ΔnD)
Redlich–Kister-type
equations.
additionally
correlated
using
Jouyban-Acree
model.
correlating
abilities
various
models
(McAllister
three-body,
McAllister
four-body,
Ausländer)
also
evaluated.
Furthermore,
density
functional
theory,
a
quantum
mechanical
approach,
was
used
assess
intra-
intermolecular
interactions
within
mixtures.
Language: Английский