Molecules,
Journal Year:
2021,
Volume and Issue:
26(8), P. 2268 - 2268
Published: April 14, 2021
In
this
work
hydrogen
bonding
in
a
diverse
set
of
36
unnatural
and
the
three
natural
Watson
Crick
base
pairs
adenine
(A)–thymine
(T),
(A)–uracil
(U)
guanine
(G)–cytosine
(C)
was
assessed
utilizing
local
vibrational
force
constants
derived
from
mode
analysis,
originally
introduced
by
Konkoli
Cremer
as
unique
bond
strength
measure
based
on
spectroscopy.
The
analysis
complemented
topological
electronic
density
orbital
analysis.
most
interesting
findings
our
study
are
that
(i)
is
not
exceptionally
strong
(ii)
N–H⋯N
favorable
both
while
O–H⋯N/O
bonds
less
found
at
all
pairs.
addition,
important
role
non-classical
C–H⋯N/O
for
stabilization
revealed,
especially
C–H⋯O
Hydrogen
modeled
DNA
via
QM/MM
approach
showed
environment
increases
central
bonds,
same
time
decreases
N–H⋯O
bond.
However,
general
trends
observed
gas
phase
calculations
remain
unchanged.
new
methodology
presented
tested
provides
bioengineering
community
with
an
efficient
design
tool
to
assess
predict
type
artificial
Angewandte Chemie International Edition,
Journal Year:
2024,
Volume and Issue:
unknown
Published: Oct. 11, 2024
Abstract
Quinone
compounds,
with
the
ability
to
uptake
protons,
are
promising
electrodes
for
aqueous
batteries.
However,
their
applications
limited
by
mediocre
working
potential
range
and
inferior
rate
performance.
Herein,
we
examined
quinones
bearing
different
substituents,
first
time
introduce
tetraamino‐1,4‐benzoquinone
(TABQ)
as
anode
material
proton
The
strong
electron‐donating
amino
groups
can
effectively
narrow
band
gap
lower
redox
potentials
of
quinone
materials.
protonation
amorphization
structure
result
in
formation
an
intermolecular
hydrogen‐bond
network,
supporting
Grotthuss‐type
conduction
electrode
a
low
activation
energy
192.7
meV.
storage
mechanism
revealed
operando
FT‐IR
ex
situ
XPS
features
reversible
quinone‐hydroquinone
conversion
during
cycling.
TABQ
demonstrates
remarkable
specific
capacity
307
mAh
g
−1
at
1
A
,
which
is
one
highest
among
organic
electrodes.
An
all‐organic
battery
TABQ//TCBQ
has
also
been
developed,
achieving
exceptional
stability
3500
cycles
room
temperature
excellent
performance
sub‐zero
temperature.
Chemical Science,
Journal Year:
2020,
Volume and Issue:
11(20), P. 5289 - 5293
Published: Jan. 1, 2020
sp3-C⋯THF
tetrel
bonding
was
observed
in
the
crystalline
state
and
gas
phase.
Density
functional
calculations
revealed
interaction
energies
up
to
−11.2
kcal
mol−1and
showed
that
these
adducts
are
held
together
mainly
by
electrostatics.
Chemistry - An Asian Journal,
Journal Year:
2020,
Volume and Issue:
15(23), P. 4043 - 4054
Published: Oct. 5, 2020
We
have
quantum
chemically
investigated
the
bonding
between
archetypical
Lewis
acids
and
bases.
Our
state-of-the-art
computations
on
X3
B-NY3
pairs
revealed
origin
behind
systematic
increase
in
B-N
bond
strength
as
X
Y
are
varied
from
F
to
Cl,
Br,
I,
H.
For
H3
,
trend
is
driven
by
commonly
accepted
mechanism
of
donor-acceptor
[HOMO(base)-LUMO(acid)]
interaction.
Interestingly,
for
B-NH3
determined
energy
required
deform
BX3
pyramidal
geometry
it
adopts
adduct.
Thus,
that
can
more
easily
pyramidalize
form
stronger
bonds
with
The
decrease
strain
pyramidalization
going
BF3
BI3
directly
caused
weakening
B-X
strength,
which
stems
primarily
plane
molecule
(σ-like)
not
π
system,
at
variance
currently
mechanism.
Journal of Chemical Information and Modeling,
Journal Year:
2020,
Volume and Issue:
60(3), P. 1317 - 1328
Published: Jan. 31, 2020
Halogen
bonds
are
highly
important
in
medicinal
chemistry
as
halogenation
of
drugs,
generally,
improves
both
selectivity
and
efficacy
toward
protein
active
sites.
However,
accurate
modeling
halogen
bond
interactions
remains
a
challenge,
since
thorough
theoretical
investigation
the
bonding
mechanism,
focusing
on
realistic
complexity
drug–receptor
systems,
is
lacking.
Our
systematic
quantum-chemical
study
ligand/peptide-like
systems
reveals
that
driven
by
same
hydrogen
bonding.
Besides
electrostatic
dispersion
interactions,
our
analyses,
based
quantitative
Kohn–Sham
molecular
orbital
theory
together
with
energy
decomposition
analysis,
reveal
donor–acceptor
steric
repulsion
between
occupied
orbitals
halogenated
ligand
need
to
be
considered
more
carefully
within
drug
design
process.
Molecules,
Journal Year:
2021,
Volume and Issue:
26(8), P. 2268 - 2268
Published: April 14, 2021
In
this
work
hydrogen
bonding
in
a
diverse
set
of
36
unnatural
and
the
three
natural
Watson
Crick
base
pairs
adenine
(A)–thymine
(T),
(A)–uracil
(U)
guanine
(G)–cytosine
(C)
was
assessed
utilizing
local
vibrational
force
constants
derived
from
mode
analysis,
originally
introduced
by
Konkoli
Cremer
as
unique
bond
strength
measure
based
on
spectroscopy.
The
analysis
complemented
topological
electronic
density
orbital
analysis.
most
interesting
findings
our
study
are
that
(i)
is
not
exceptionally
strong
(ii)
N–H⋯N
favorable
both
while
O–H⋯N/O
bonds
less
found
at
all
pairs.
addition,
important
role
non-classical
C–H⋯N/O
for
stabilization
revealed,
especially
C–H⋯O
Hydrogen
modeled
DNA
via
QM/MM
approach
showed
environment
increases
central
bonds,
same
time
decreases
N–H⋯O
bond.
However,
general
trends
observed
gas
phase
calculations
remain
unchanged.
new
methodology
presented
tested
provides
bioengineering
community
with
an
efficient
design
tool
to
assess
predict
type
artificial
