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• W2897931389 endingPage "12904" @default.
• W2897931389 startingPage "12893" @default.
• W2897931389 abstract "A series of push–pull heterocyclic N,N-diphenylhydrazones were prepared to study the effect of structural modifications (different π-spacers and electron-withdrawing groups) on the optical (linear and nonlinear) and electronic properties of the molecules. The photovoltaic response of dye-sensitized solar cells assembled using nanocrystalline titania photosensitized with the synthesized dyes was also studied. These heterocyclic push–pull conjugated dyes involve N,N-diphenylhydrazones as electron donors linked to bithiophene or thieno[3,2-b]thiophene spacers and were functionalized with carboxylic acid, cyanoacetic acid, or dicyanovinyl acceptor groups. A combination of Suzuki–Miyaura cross-coupling, Vilsmeier formylation, and condensation reactions was used to synthesize the intermediates and final products. Density functional theory (DFT) and time dependent-DFT calculations were used to obtain information on conformation, electronic structure, and electron distribution, both for the free dyes and those adsorbed on TiO2. The results of this multidisciplinary study indicate that dyes 5b and 6b have the strongest second-order nonlinear optical response with hyperpolarizability values in the range of β = 2330 × 10–30 to 2750 × 10–30 esu, whereas photovoltaic power conversion efficiencies reach values in the range of 0.7–3.0% for dyes 5a–b and 7c and were enhanced by coadsorbing deoxycholic acid (0.8–5.1%)." @default.
• W2897931389 created "2018-10-26" @default.
• W2897931389 creator A5034227250 @default.
• W2897931389 creator A5039779581 @default.
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• W2897931389 creator A5047738872 @default.
• W2897931389 creator A5060665549 @default.
• W2897931389 creator A5061676222 @default.
• W2897931389 creator A5065144736 @default.
• W2897931389 creator A5067759365 @default.
• W2897931389 date "2018-10-09" @default.
• W2897931389 modified "2023-10-18" @default.
• W2897931389 title "Push–Pull <i>N</i>,<i>N</i>-Diphenylhydrazones Bearing Bithiophene or Thienothiophene Spacers as Nonlinear Optical Second Harmonic Generators and as Photosensitizers for Nanocrystalline TiO₂ Dye-Sensitized Solar Cells" @default.
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