Probing optical properties of thiophene derivatives for two-photon absorption

Optical properties of photodynamic therapy drugs in different environments: the paradigmatic case of temoporfin

“…42,44,[101][102][103] Although the influence of the rotation of the peripheral substituents on the absorption spectral maxima is expected to be marginal, it may, nonetheless, induce a broadening of the absorption and emission bands, and more notably, may have a key role in inducing thermal quenching of the luminescence. While the possibility to take into account the out-of-plane deformation effects via a reasonable sampling of the conformational space is well established and has been thoroughly demonstrated in similar systems, 36,42,66,101 the effects of the peripheral dihedral rotations require much deeper attention, due to their strong non-harmonic behaviour. In addition, the effect of the molecular surrounding, and in particular of the embedding in confined environments, such as cyclodextrin, should be properly taken into account.…”

“…[29][30][31][32] The displacement of the absorption spectrum towards the red is also pursued via different chemical strategies, including the use of organometallic complexes, 33,34 or enlarging the conjugation pattern of the sensitizers. 35 More recently, the exploitation of non-linear optics, two-photon absorption (TPA) [36][37][38][39] in particular, has been suggested.…”

Steady-State Linear and Non-linear Optical Spectroscopy of Organic Chromophores and Bio-macromolecules

“…Hence the combination of a proper treatment of the environment, allowing for the inclusion of environmental and dynamics effects, allows the precise determination of spectroscopic properties as well as photophysical key parameters, of a number of complex systems including optical materials such as solar cells dyes (Sengul et al, 2017 ) and poly-thiophene units (Turan et al, 2016 ), as well as biological systems and drugs. Furthermore, the effects of solvent relaxation and their influence on the spectroscopical properties can also be assessed through similar protocols (Zvereva et al, 2018 ).…”

Molecular Engineering of D-π-A Based on 1,3-Dimethoxybenzene π Spacer for Dye-Sensitized Solar Cells

“…Excitation binding energy (E excitation ) was calculated as the difference between the LUMO and HOMO in both DFT and TD-DFT calculations [39]. Normalized excitation binding energy (N Ex ) was calculated as the excitation binding energy divided by the energy of band gap, to be able to get the effect on excitation binding energy independent to the value of the bandgap [40]. Light harvesting efficiency (LHE) of the studied dyes was calculated as [41]: ) and tetrabutylammonium hexafluorophosphate (TBAPF 6 ) were purchased from Sigma-Aldrich, Acros or Alfa-Aesar.…”