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

Department of Chesmitry, Faculty of Science, Tokyo University of Science, Tokyo 162-8601, Japan
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Inorganics 2018, 6(2), 37; https://doi.org/10.3390/inorganics6020037
Received: 8 March 2018 / Revised: 27 March 2018 / Accepted: 27 March 2018 / Published: 28 March 2018
(This article belongs to the Collection Coordination Complexes for Dye-Sensitized Solar Cells (DSCs))
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). View Full-Text
Keywords: azobenzene; Schiff base complexes; polarized light; computation; MD; Bayesian statistics azobenzene; Schiff base complexes; polarized light; computation; MD; Bayesian statistics
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Akitsu, T.; Yamazaki, A.; Kobayashi, K.; Haraguchi, T.; Endo, K. Computational Treatments of Hybrid Dye Materials of Azobenzene and Chiral Schiff Base Metal Complexes. Inorganics 2018, 6, 37.

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