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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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Structure, Photochromism and Liquid Crystal Properties of 1-Alkyl-2-(Arylazo)Imidazoles (Raai-C<sub>n</sub>H<sub>2n+1</sub>, n (Even) = 10 - 22)
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作者 Avijit Nandi Chandana Sen +2 位作者 Debashis Mallick Randhir K. sinha chittaranjan sinha 《Advances in Materials Physics and Chemistry》 2013年第2期133-145,共13页
Photochromism is the reversible structural change of the molecules upon light irradiation having different spectral pattern before and after irradiation. Liquid crystal (LC) is a long-range orientational order of the ... Photochromism is the reversible structural change of the molecules upon light irradiation having different spectral pattern before and after irradiation. Liquid crystal (LC) is a long-range orientational order of the molecules in between solid and isotropic liquid phases which share the properties of the crystal and liquid phases. 1-Alkyl-2-(ary-lazo)imidazoles, (Raai-CnH2n+1, R = H, Me and n = 10, 12, 14, 16, 18, 20, 22) exhibits photochromism and two of them (Haai-C18H37 and Haai-C22H45) show Liquid crystal (LC) properties. One of these compounds, Meaai-C16H33 is structurally characterized by single crystal X-ray diffraction study. The compounds upon irradiation with UV light show E-to-Z isomerisation. Quantum yields (φE→Z) of E-to-Z isomerisation vary with the molar mass of the compounds. The reverse transformation, Z-to-E, is recorded in thermal condition. The activation energy (Ea) of isomerisation is determined by the controlled temperature reaction. Liquid crystal property of the molecules is examined by polarizing optical microscopy (POM) and DSC. The carbon chain length n = 18 shows nematic (N)-isotropic (I) phase transition and an unknown Smectic (Sm) phase is observed with n = 22 on heating cycle. 展开更多
关键词 Arylazoimidazoles STRUCTURE PHOTOCHROMISM Liquid Crystal Nematic-Isotropic PHASE Transition SMECTIC PHASE
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