Herein, we assess
the nonlinear absorption properties and the photophysical
profile and behavior of two recently synthesized polythiophene-based
dyes. In particular, using high level state-of-the-art molecular modeling
methodologies, we clearly underline the remarkable two-photon absorption
(TPA) cross-section. Furthermore, the possible pathways leading to
the intersystem crossing and triplet manifold population are investigated
by considering the energy difference between the relevant triplet
and singlet states on the potential energy surfaces as the key critical
points. The spin–orbit coupling is also assessed, and the results
globally point to a possible, albeit probably slow, intersystem crossing
that could allow the use of the two dyes as singlet oxygen photosensitizers,
for instance in photodynamic therapy, owing to their high TPA cross-sections.
Destructive quantum interference (QI) has been a source of interest as a new paradigm for molecular electronics as the electronic conductance is widely dependent on the occurrence or absence of...
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