Prediction of hydrogen-bonding interaction energies with new COSMO-based molecular descriptors
Journal of Molecular Liquids,
Год журнала:
2025,
Номер
unknown, С. 126907 - 126907
Опубликована: Янв. 1, 2025
Язык: Английский
Radiation-Induced n-methylacetamide and β-Alanine radicals in aqueous solutions at different pH Levels: EPR spectroscopy and First-Principles calculations
Journal of Molecular Liquids,
Год журнала:
2025,
Номер
unknown, С. 127035 - 127035
Опубликована: Янв. 1, 2025
Язык: Английский
Unraveling the effect of choline-based choline based ionic liquids on the physicochemical properties and taste behavior of D( +)-glucose in aqueous solutions
BMC Chemistry,
Год журнала:
2025,
Номер
19(1)
Опубликована: Фев. 22, 2025
Язык: Английский
Vaporization enthalpy prediction of ionic liquids based on back-propagation artificial neural network
Green Chemical Engineering,
Год журнала:
2025,
Номер
unknown
Опубликована: Март 1, 2025
Язык: Английский
Prediction of Hydrogen-Bonding Interaction Free Energies with Two New Molecular Descriptors
Liquids,
Год журнала:
2025,
Номер
5(2), С. 12 - 12
Опубликована: Апрель 17, 2025
This
work
is
a
continuation
of
our
recent
on
the
prediction
hydrogen-bonding
(HB)
interaction
enthalpies.
In
present
work,
simple
method
proposed
for
HB
free
energies.
Quantum
chemical
(QC)
calculations
are
combined
with
Linear
Solvation
Energy
Relationship
(LSER)
approach
determination
novel
QC-LSER
molecular
descriptors
and
development
method.
Each
hydrogen-bonded
molecule
characterized
by
an
acidity
or
proton
donor
capacity,
αG,
and/or
basicity
acceptor
βG.
These
suffice
energy
when
interacting
molecules
possess
one
acidic
basic
site.
this
case
two
molecules,
1
2,
their
overall
cαG1βG2+βG1αG2,
where
c
universal
constant
equal
to
(ln10)RT
=
5.71
kJ/mol
at
25
°C.
holds
true
over
full
composition
range,
that
is,
regardless
which
solute
solvent.
complex
multi-sited
possessing
more
than
distant
site
type
sites,
sets
αG
βG
needed,
as
in
any
solvent
same
solute.
Descriptors
reported
number
common
but
they
may
be
obtained
other
interest
from
its
surface
charge
distribution
already
available
easily
via
relatively
cheap
DFT/basis-set
QC
calculations.
The
new
predictive
scheme
validated
against
corresponding
estimations
widely
used
Abraham’s
LSER
model.
developments
previous
useful
solvation
studies
biochemical
systems
and,
particularly,
equation-of-state
thermodynamics.
strengths
limitations
critically
discussed.
Язык: Английский
A novel quantitative structure–property relationship model for predicting the maximum volumetric heating capacity and the corresponding working temperature of heat pump refrigerants
Chemical Engineering Science,
Год журнала:
2025,
Номер
unknown, С. 121703 - 121703
Опубликована: Апрель 1, 2025
Язык: Английский
Quantum Chemical (QC) Calculations and Linear Solvation Energy Relationships (LSER)-Hydrogen-Bonding Calculations with New QC-LSER Molecular Descriptors
Опубликована: Июль 15, 2024
A
new
method,
based
on
quantum
chemical
calculations,
is
proposed
for
the
thermodynamically
consistent
reformulation
of
QSPR-type
Linear
Free-Energy
Relationship
(LFER)
models.
This
permits
extraction
valuable
information
intermolecular
interactions
and
its
transfer
in
other
LFER-type
models,
acidity
/
basicity
scales
or
even
equation-of-state
New
molecular
descriptors
electrostatic
are
derived
from
distribution
surface
charges
obtained
COSMO-type
calculations.
The
widely
used
very
successful
Abraham’s
Solvation
Energy
(LSER)
model
selected
as
reference
LSER
calculations
solute
–
solvent
systems
well
self-solvation.
Hydrogen-bonding
free
energies,
enthalpies
entropies
now
a
variety
common
solutes.
capacity
method
to
address
role
conformational
changes
solvation
quantities
discussed.
perspectives
with
implementation
also
Язык: Английский
Effect of Intramolecular Hydrogen Bond Formation on the Abraham Model Solute Descriptors for Oxybenzone
Jocelyn Chen,
Audrey Chen,
Yixuan Yang
и другие.
Liquids,
Год журнала:
2024,
Номер
4(3), С. 647 - 662
Опубликована: Сен. 16, 2024
Solute
descriptors
derived
from
experimental
solubility
data
for
oxybenzone
dissolved
in
21
different
organic
solvents
indicate
that
the
hydrogen
atom
on
hydroxyl
functional
group
forms
an
intramolecular
bond
with
lone
electron
pair
oxygen
of
neighboring
>C=O
group.
Group
contribution
methods
developed
estimating
Abraham
model
solute
molecule’s
Canonical
SMILES
code
significantly
over-estimate
model’s
acidity
descriptor
oxybenzone.
An
informed
user-modified
is
proposed
to
identify
which
atoms
are
involved
H-bond
formation.
The
identified
atom(s)
can
be
used
define
a
new
functional/fragment
and
numerical
value.
Язык: Английский
Standard partial molar volumes of single aqueous ions composing ionic liquids measurement and evaluation of temperature dependent values. Parsing and LSER correlation with molecular descriptors based on DFT/COSMO approach
Journal of Molecular Liquids,
Год журнала:
2024,
Номер
410, С. 125480 - 125480
Опубликована: Июль 14, 2024
Язык: Английский
Quantum Chemical (QC) Calculations and Linear Solvation Energy Relationships (LSER): Hydrogen-Bonding Calculations with New QC-LSER Molecular Descriptors
Liquids,
Год журнала:
2024,
Номер
4(4), С. 663 - 688
Опубликована: Окт. 4, 2024
A
new
method,
based
on
quantum
chemical
calculations,
is
proposed
for
the
thermodynamically
consistent
reformulation
of
QSPR-type
Linear
Free-Energy
Relationship
(LFER)
models.
This
permits
extraction
valuable
information
intermolecular
interactions
and
its
transfer
in
other
LFER-type
models,
acidity/basicity
scales,
or
even
equation-of-state
New
molecular
descriptors
electrostatic
are
derived
from
distribution
surface
charges
obtained
COSMO-type
calculations.
The
widely
used
very
successful
Abraham’s
Solvation
Energy
(LSER)
model
selected
as
reference
LSER
calculations
solute–solvent
systems
well
solute
self-solvation.
Hydrogen-bonding
free
energies,
enthalpies,
entropies
now
a
variety
common
solutes.
capacity
method
to
address
role
conformational
changes
solvation
quantities
discussed.
perspectives
with
implementation
also
Язык: Английский