Journal of Computational Chemistry,
Journal Year:
2025,
Volume and Issue:
46(1)
Published: Jan. 4, 2025
We
report
a
direct
application
of
the
molecular
tailoring
approach-based
(MTA-based)
method
to
calculate
individual
hydrogen
bond
(HB)
energy
in
crystal.
For
this
purpose,
crystals
nitromalonamide
(NMA)
and
salicylic
acid
(SA)
were
taken
as
test
cases.
Notably,
doing
correlated
computation
using
large
crystal
structure
is
difficult.
Among
15
density
functional
theory
functionals,
B3LYP
provides
accurate
estimates
HB
energies
closed
CCSD(T)
ones
6-311
+
G(d,p)
basis
set
for
all
atoms.
The
MTA-based
these
structures
although
straightforward.
instance,
calculated
suggests
that
three
intramolecular
HBs
NMA
are
stronger
strength
(7.3-17.0
kcal/mol)
than
intermolecular
(2.7-4.0
kcal/mol).
On
other
hand,
SA
moderately
(9.9
one
(8.1
However,
calculations
by
very
expensive.
time
needed
evaluate
seven
(having
molecules
within
maximum
unit
cells)
122,681
min
(~2.7
months).
In
view
this,
we
assessed
our
recently
proposed
linear-scaling
Fragments-in-Fragments
(Frags-in-Frags)
estimating
single-point
parent
fragments
method.
It
has
been
found
estimated
Frags-in-Frags
excellent
linear
agreement
with
their
counterparts
(R
Acta Crystallographica Section C Structural Chemistry,
Journal Year:
2023,
Volume and Issue:
79(6), P. 204 - 216
Published: May 15, 2023
We
report
here
on
the
status
of
research
halogen
bonds
and
other
σ-hole
interactions
involving
p
-block
elements
in
Lewis
acidic
roles,
such
as
chalcogen
bonds,
pnictogen
tetrel
bonds.
A
brief
overview
available
literature
this
area
is
provided
via
a
survey
many
review
articles
that
address
field.
Our
focus
has
been
to
collect
together
most
published
since
2013
provide
an
easy
entry
into
extensive
area.
snapshot
current
by
introduction
virtual
special
issue
compiled
journal,
comprising
11
entitled
`
Halogen,
chalcogen,
bonds:
structural
chemistry
beyond
.'
Dalton Transactions,
Journal Year:
2025,
Volume and Issue:
unknown
Published: Jan. 1, 2025
This
article
explores
matere
bonds,
supported
by
theoretical
and
computational
studies.
These
σ-hole
interactions
with
group
7
elements
(Mn,
Tc,
Re)
are
key
in
crystal
engineering,
catalysis,
biological
systems.
Chemistry of Materials,
Journal Year:
2023,
Volume and Issue:
36(1), P. 28 - 53
Published: Dec. 18, 2023
Organic
semiconductors
(OSCs)
have
emerged
as
promising
materials
for
a
variety
of
organic
electronic
devices
due
to
their
unique
combination
electrical
conductivity,
mechanical
flexibility,
and
processability.
Despite
significant
advancements
in
the
performance
functionalities
devices,
widespread
adoption
stems
from
challenges
long-term
operational
stability
sensitivity
moisture
oxygen
ambient
air.
Although
several
reviews
respective
fields
highlight
role
molecular
structure
optimizing
device
performance,
unified
picture
achieve
air
these
is
still
lacking.
To
this
end,
review
provides
an
in-depth
thermodynamic
consideration
redox
reactions
involving
species
pristine
or
doped
OSCs
that
limit
corresponding
This
also
explores
recent
both
polymer
dopant
design
rationalizes
commonalities
drive
development
air-stable
conducting
polymers
various
applications.
The
insights
presented
contribute
understanding
critical
played
by
realization
reliable
commercially
viable
devices.
Angewandte Chemie International Edition,
Journal Year:
2024,
Volume and Issue:
unknown
Published: Dec. 3, 2024
Minimizing
energy
loss
is
crucial
for
breaking
through
the
efficiency
bottleneck
of
organic
solar
cells
(OSCs).
The
main
mechanism
can
be
attributed
to
non-radiative
recombination
(ΔEnr)
that
occurs
due
exciton-vibration
coupling.
To
tackle
this
challenge,
tuning
intramolecular
noncovalent
interactions
strategically
utilized
tailor
novel
fused
ring
electron
acceptors
(FREAs).
Upon
comprehensive
analysis
both
theoretical
and
experimental
results,
approach
effectively
enhance
molecular
rigidity,
suppress
structural
relaxation,
reduce
exciton
reorganization
energy,
weakens
coupling
strength.
Consequently,
binary
OSC
device
based
on
Y-SeSe,
which
features
dual
strong
Se
⋅
O
interactions,
achieves
an
outstanding
power
conversion
(PCE)
19.49
%,
accompanied
by
extremely
small
ΔEnr
0.184
eV,
much
lower
than
those
Y-SS
Y-SSe
devices
with
weaker
interactions.
These
achievements
not
only
set
record
selenium-containing
OSCs,
but
also
mark
lowest
reported
value
among
high-performance
devices.
Furthermore,
ternary
blend
showcases
a
remarkable
PCE
20.51
one
highest
PCEs
single-junction
OSCs.
This
work
demonstrates
effectiveness
in
suppressing
coupling,
thereby
achieving
low-energy-loss
high-efficiency
Advanced Functional Materials,
Journal Year:
2023,
Volume and Issue:
33(27)
Published: March 16, 2023
Abstract
Noncovalent
fluorescence
switching
materials
with
specific
molecular
packing
motifs
for
desired
performance
are
difficult
to
design
accurately
due
the
complexity
of
intermolecular
interactions.
Herein,
a
noncovalent
interaction
competition
strategy
fluorescence‐switching
by
fine‐modulating
hydrogen‐bond
and
π–π
interactions
is
proposed.
Hydrogen
bonds
generated
nitrogen/oxygen‐containing
units
while
between
polycyclic
aromatic
hydrocarbons.
After
these
two
balanced
in
strength,
they
attempt
induce
formation
respective
molecule
assemblies
stably
under
controllable
conditions.
Through
thermal
stimulus
produced
laser,
reversible
assembly
transition
high‐contrast
monomer‐to‐excimer
achieved,
which
demonstrates
promising
applications
rewritable
optical
recording
time‐dependent
anti‐counterfeiting.
This
provides
crucial
step
toward
supramolecular
information
handling.
