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Electron transfer (ET) is significant in heme catalysis but usually difficult to be characterized. In the present DFT calculations, a transition state for ET has been optimized during the decomposition of peracetic acid (PAA) catalyzed by chlorite dismutase (Cld), using an active-site model based on the X-ray crystal structure of Cld. The Cld-catalyzed PAA reaction is revealed to proceed via a homolytic...
A copper-containing coordination polymer ((CuL)n, L=(Z)-2-(5-chlorin-2-hydroxy benzylideneamino) acetic acid, namely BIT-C), was facilely synthesized and structurally analyzed by single-crystal X-ray diffraction. BIT-C has an outstanding catalytic activity for the conversion of atmospheric pressure CO2 and various epoxides to cyclic carbonates. Several quaternary ammonium halides, ionic liquids, and...
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