Inorganics (Mar 2018)

Computational Treatments of Hybrid Dye Materials of Azobenzene and Chiral Schiff Base Metal Complexes

  • Takashiro Akitsu,
  • Atsuo Yamazaki,
  • Kana Kobayashi,
  • Tomoyuki Haraguchi,
  • Kazunaka Endo

DOI
https://doi.org/10.3390/inorganics6020037
Journal volume & issue
Vol. 6, no. 2
p. 37

Abstract

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Molecular orientation of dyes must be one of the important factors for designing dye-sensitized solar cells (DSSC). As model systems, we have prepared new hybrid materials composed of azobenzene (AZ) and chiral Schiff base Cu(II) complexes (pn(S)Cu and pn(R)Cu) in polymethyl methacrylate (PMMA) cast films. In addition to experimental results, in order to understand their behavior due to anisotropic alignment of them by linearly polarized UV light irradiation, the so-called Weigert effect, we treated theoretically and discussed based on computational chemistry and mathematical treatments (MD simulation and Bayesian statistics).

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