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
Imidazole and benz-imidazole based different NHC ligands have been designed to synthesize a Cu(I)@NHC complex.Calculated vertical electron affinity suggests that all the ligands belong to a special type of molecule,su...Imidazole and benz-imidazole based different NHC ligands have been designed to synthesize a Cu(I)@NHC complex.Calculated vertical electron affinity suggests that all the ligands belong to a special type of molecule,superalkali,and shows a very good non linear optical activity.展开更多
文摘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.
基金funded by the Department of Science and Technology(DST),Government of India,INSPIRE award no.IFA14-CH-151Recourses and computational facilities of National Institute of Technology Rourkela are also greatly acknowledged.L.J.K.and J.I.W.thank the National Science Foundation for grant support(CHE-1751370)as well as computational resources provided by the uHPC cluster,managed by the University of Houston and acquired through support from the NSF(MRI-1531814).
文摘Imidazole and benz-imidazole based different NHC ligands have been designed to synthesize a Cu(I)@NHC complex.Calculated vertical electron affinity suggests that all the ligands belong to a special type of molecule,superalkali,and shows a very good non linear optical activity.
