Computational Design of Azo-anthraquinone Schiff Base Mn Complexes as Mediators for Biofuel Cell Cathode

• 作者: Chittaranjan Sinha Dohyun Moon Gourisankar Roymahaptra Kazuto Kajiwara Rakesh Parida Santanab Giri Sayantan Pradhan Shinsuke Yamane Takashiro Akitsu Tomoyuki Haraguchi
• 来源期刊: 化学与化工:英文版
• 学科: 工学
• 关键词: LACCASE SCHIFF base MN complex ANTHRAQUINONE azobenzne computational chemistry
• 年，卷（期）: 2019,（1）
• 页码范围: 23-33
• 页数: 11页
• 分类号: TE

摘要

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.