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

作　　者：Kazuto Kajiwara Shinsuke Yamane Tomoyuki Haraguchi Sayantan Pradhan Chittaranjan Sinha Rakesh Parida Santanab Giri Gourisankar Roymahaptra Dohyun Moon Takashiro Akitsu 

机构地区：[1]Department of Chemistry, Faculty of Science, Tokyo University of Science, Tokyo, Japan [2]Chemical Sciences Division, Saha Institute of Nuclear Physics, Kolkata, West Bengal, India [3]Department of Chemistry, Jadavpur University, Kolkata, West Bengal, India [4]Department of Chemistry, National Institute of Technology, Rourkela, India [5]Department of Applied Sciences, Haldia Institute of Technology, Haldia, West Bengal, India [6]Beamline Department, Pohang Accelerator Laboratory, Pohang, Korea

出　　处：《Journal of Chemistry and Chemical Engineering》2019年第1期23-33,共11页化学与化工（英文版）

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.

关 键 词：LACCASE SCHIFF base MN complex ANTHRAQUINONE azobenzne computational chemistry 

分 类 号：TE[石油与天然气工程]