Comparison between Theoretically and Experimentally Determined Electronic Properties: Applications to Two-Photon Singlet Oxygen Sensitizers

A series of oligo-phenylenevinylenes
are investigated by spectroscopic
measurements and calculations with the aim to rationalize the correlation
between the electronic structure of the molecules and their efficiency
as two-photon singlet oxygen sensitizers. The band-shape functions
of selected two-photon absorption processes are analyzed and the corresponding
spectra are deconvoluted. This analysis allows for a comparison between
calculated and measured two-photon absorption cross sections where
a reasonable agreement is found.