The Role of Double Excitations in Exciton Dynamics of Multiazobenzenes: Trisazobenzenophane as a Test Case
The Journal of Physical Chemistry Letters,
Journal Year:
2024,
Volume and Issue:
15(29), P. 7482 - 7488
Published: July 16, 2024
Molecular
exciton
dynamics
underlie
energy
and
charge
transfer
processes
in
organic
multichromophoric
systems.
A
particularly
interesting
class
of
the
latter
is
multiphotochromic
systems
made
molecules
capable
photochemical
transformations.
Exciton
assemblies
photoswitches
have
been
recently
investigated
using
either
molecular
model
or
supermolecular
configuration
interaction
(CI)
singles,
both
approaches
being
based
on
a
semiempirical
Hamiltonian
combined
with
surface
hopping
dynamics.
Here,
we
study
how
inclusion
double
excitations
nonadiabatic
simulations
affects
multiazobenzenes,
trisazobenzenophane
as
an
example.
We
find
that
CI
singles
doubles
yield
virtually
same
time
scale
dynamical
localization,
∼50
fs
for
studied
multiazobenzene.
However,
considerably
excited
state
lifetimes
isomerization
quantum
yields.
Language: Английский
Photoisomerization Dynamics of Azo-Escitalopram Using Surface Hopping and a Semiempirical Method
The Journal of Physical Chemistry B,
Journal Year:
2024,
Volume and Issue:
unknown
Published: Dec. 21, 2024
The
photoisomerization
dynamics
of
azo-escitalopram,
a
synthetic
photoswitchable
inhibitor
the
human
serotonin
transporter,
is
investigated
in
both
gas-phase
and
water.
We
use
trajectory
surface
hopping
method─as
implemented
SHARC─interfaced
with
floating
occupation
molecular
orbital-configuration
interaction
semiempirical
method
to
calculate
on-the-fly
energies,
forces,
couplings.
inclusion
explicit
water
molecules
enabled
using
an
electrostatic
quantum
mechanics/molecular
mechanics
framework.
find
that
yield
trans-azo-escitalopram
wavelength-
environment-dependent,
Language: Английский