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Computational Design of Azo-anthraquinone Schiff Base Mn Complexes as Mediators for Biofuel Cell Cathode
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作者 Kazuto Kajiwara Shinsuke Yamane +7 位作者 Tomoyuki Haraguchi Sayantan Pradhan Chittaranjan Sinha rakesh parida Santanab Giri Gourisankar Roymahaptra Dohyun Moon Takashiro Akitsu 《Journal of Chemistry and Chemical Engineering》 2019年第1期23-33,共11页
The cathode of biofuel cell reduces molecular oxygen to water using four electrons, an enzyme of multicopper oxidase family, laccase, is contained, though its electron transfer efficiency from the electrode resulted i... The cathode of biofuel cell reduces molecular oxygen to water using four electrons, an enzyme of multicopper oxidase family, laccase, is contained, though its electron transfer efficiency from the electrode resulted in rate determining process. To improve this electron, transfer via mediators, we have investigated several mediator metal complexes between the electrode and laccase, in particular hydrophobic pocket on the surface. We have discussed DFT computational results and selected experimental data of new Mn(III/II) Schiff base complexes having redox active (anthraquinone) ligands and photochromic (azobenzene) ligands about azobenzene moiety at the sole molecular level. Moreover, we carried out computational docking simulation of laccase and complexes considering trans-cis photoisomerization (electronic states) and Weigert effect (molecular orientation to fit better) of azobenzene moiety. Additionally, actual experimental data also presented to indicate the expected merits for mediators. 展开更多
关键词 LACCASE SCHIFF base MN complex ANTHRAQUINONE azobenzne computational chemistry
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