Computational treatments of hybrid dye materials of azobenzene and chiral Schiffbase metal complexes

Takashiro Akitsu; Atsuo Yamazaki; Kana Kobayashi; Tomoyuki Haraguchi; Kazunaka Endo

doi:10.3390/inorganics6020037

Computational treatments of hybrid dye materials of azobenzene and chiral Schiffbase metal complexes

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

Department of Chemistry

Research output: Contribution to journal › Article › peer-review

11 Citations (Scopus)

Abstract

Molecular orientation of dyesmust 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 Schiffbase 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-calledWeigert effect, we treated theoretically and discussed based on computational chemistry and mathematical treatments (MD simulation and Bayesian statistics).

Original language	English
Article number	37
Journal	Inorganics
Volume	6
Issue number	2
DOIs	https://doi.org/10.3390/inorganics6020037
Publication status	Published - Jun 2018

Keywords

Azobenzene
Bayesian statistics
Computation
MD
Polarized light
Schiffbase complexes

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title = "Computational treatments of hybrid dye materials of azobenzene and chiral Schiffbase metal complexes",

abstract = "Molecular orientation of dyesmust 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 Schiffbase 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-calledWeigert effect, we treated theoretically and discussed based on computational chemistry and mathematical treatments (MD simulation and Bayesian statistics).",

keywords = "Azobenzene, Bayesian statistics, Computation, MD, Polarized light, Schiffbase complexes",

author = "Takashiro Akitsu and Atsuo Yamazaki and Kana Kobayashi and Tomoyuki Haraguchi and Kazunaka Endo",

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AU - Akitsu, Takashiro

AU - Yamazaki, Atsuo

AU - Kobayashi, Kana

AU - Haraguchi, Tomoyuki

AU - Endo, Kazunaka

PY - 2018/6

Y1 - 2018/6

N2 - Molecular orientation of dyesmust 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 Schiffbase 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-calledWeigert effect, we treated theoretically and discussed based on computational chemistry and mathematical treatments (MD simulation and Bayesian statistics).

AB - Molecular orientation of dyesmust 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 Schiffbase 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-calledWeigert effect, we treated theoretically and discussed based on computational chemistry and mathematical treatments (MD simulation and Bayesian statistics).

KW - Azobenzene

KW - Bayesian statistics

KW - Computation

KW - MD

KW - Polarized light

KW - Schiffbase complexes

UR - https://www.scopus.com/pages/publications/85047258926

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DO - 10.3390/inorganics6020037

M3 - Article

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SN - 2304-6740

VL - 6

JO - Inorganics

JF - Inorganics

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M1 - 37

ER -

Computational treatments of hybrid dye materials of azobenzene and chiral Schiffbase metal complexes

Abstract

Keywords

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