Structure and absorption properties of the C212 dye chemisorbed onto the TiO2 (101) anatase surface

Functionalization of a Ruthenium–Diacetylide Organometallic Complex as a Next‐Generation Push–Pull Chromophore

“…The MPW1K pseudopotential employed in the present study had already provided reliable results for push–pull organic molecules 18. 28 Besides, after consideration that 1) the first allowed transition mainly relies on the HOMO/LUMO frontier orbitals (Table S1 in the Supporting Information) and 2) the HOMO, by showing a substantial weight on the Ru atom (Figure 3), is sensitive to the basis set used to describe the metal center, the difference observed between the calculated and experimental spectra might therefore be ascribed to some inadequacy of the basis set (LANL2DZ) in describing a metal‐based fragment embedded in a push–pull system.…”

Tuning visible-light absorption properties of Ru–diacetylide complexes: simple access to colorful efficient dyes for DSSCs

“…19 The electronic parameters describing the charge transfer (CT) processes occurring upon photoexcitation of push-pull systems were calculated by applying previously described computational methods. 16 B3LYP/LANL2DZ optimized geometries in vacuo conditions were used to perform TD-DFT calculations using the LANL2DZ basis set together with the MPW1K XC functional containing 42.8% of HF exchange, 17 while taking into account the solvent within the integral equation formalism of the polarizable continuum model (IEF-PCM).…”

“…S1 †). 19 We recently demonstrated that strong interactions exist between dye molecules and TiO 2 through the cyanoacrylic acid anchor, thus leading to signicant contribution of the surface to the ground-state energy of the system and therefore to a higher energy of the main photoinduced transition. 19 We recently demonstrated that strong interactions exist between dye molecules and TiO 2 through the cyanoacrylic acid anchor, thus leading to signicant contribution of the surface to the ground-state energy of the system and therefore to a higher energy of the main photoinduced transition.…”

Molecular engineering of carbazole-fluorene sensitizers for high open-circuit voltage DSSCs: Synthesis and performance comparison with iodine and cobalt electrolytes

“…The binding mode of dyes anchored onto TiO2 surfaces can be deduced according to TiO2. The ∆ν value was therefore calculated to be around 224 cm -1 that is consistent with dye molecules anchoring on the metal-oxide surface through a bidentate chelation or bridging mode [27], theoretical studies having already shown that the latter was more likely for organic dyes [22]. Additionally, the stretching peak at around 2215 cm -1 corresponding to the νC ≡N vibration remained unchanged upon chemisorption, meaning that the nitrile functional group of the cyanoacrylic acid motif was not involved in the anchoring process.…”

“…23 hypsochromic shift is mainly resulting from the deprotonation of the carboxylic acid function and from the interaction of the deprotonated dye with TiO2 surface [22]. [17].…”