The O-O bonding in water oxidation: The electronic structure portrayal of a concerted oxygen atom-proton transfer pathway

Privalov T.; ?kermark B.; Sun L.

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The O-O bonding in water oxidation: The electronic structure portrayal of a concerted oxygen atom-proton transfer pathway

机译：水氧化中的O-O键：协同的氧原子-质子转移途径的电子结构刻画

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The two-phased reaction: Calculations on the monomeric ruthenium catalyst with 1,10-phenanthroline-2,9-dicarboxylic acid reveals an interaction of the Ru~V=O complex with water that proceeds through two main phases and involves partial charge separation in an early encounter complex. Further along the reaction path, that effect leads to an electronic reorganization in the Ru complex; this directs the donor-acceptor interaction between the attacking water and the COO~-group in concert with the O-atom transfer to form an O-O bond via a relatively low-energy barrier (see graphic).

机译：两阶段反应：用1,10-菲咯啉-2,9-二羧酸对钌单体催化剂的计算表明，Ru〜V = O络合物与水的相互作用通过两个主相进行，并涉及部分电荷分离。早期遇到的复合体。进一步沿着反应路径，这种效应导致Ru络合物中的电子重组。这引导攻击水和COO-基团之间的供体-受体相互作用，与O原子转移协同作用，通过相对较低的能量垒形成O-O键（见图）。

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《Chemistry: A European journal》 |2011年第30期|共5页
作者
Privalov T.; ?kermark B.; Sun L.;
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density functional calculations; electronic structure; proton-coupled atom transfer; ruthenium; water oxidation;

机译：密度泛函计算;电子结构;质子耦合原子转移;钌;水氧化;

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1. The O-O bonding in water oxidation: The electronic structure portrayal of a concerted oxygen atom-proton transfer pathway [J] . Privalov T., ?kermark B., Sun L. Chemistry: A European journal . 2011,第30期

机译：水氧化中的O-O键：协同的氧原子-质子转移途径的电子结构刻画
2. Concerted O atom-proton transfer in the O-O bond forming step in water oxidation [J] . Zuofeng Chen, Javier J. Concepcion, Xiangqian Hu, Proceedings of the National Academy of Sciences of the United States of America . 2010,第16期

机译：水氧化过程中O-O键形成步骤中协调一致的O原子-质子转移
3. Theory of chemical bonds in metalloenzymes XXII: a concerted bond-switching mechanism for the oxygen-oxygen bond formation coupled with one electron transfer for water oxidation in the oxygen-evolving complex of photosystem II [J] . Yamaguchi K., Shoji M., Isobe H., Molecular physics . 2019,第17a18期

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The O-O bonding in water oxidation: The electronic structure portrayal of a concerted oxygen atom-proton transfer pathway

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