| ELECTROREDUCTION MECHANISM OF Ni(DMG)-2 COMPLEX STUDIED WITH QUANTUM CHEMICAL METHOD |
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| 作者姓名： | 倪亚明 任镜清 黎健 王德民 梁伟根 朱芝仙 高小霞 |
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| 作者单位： | Department of Chemistry，Pcking University，Beijing 100871，PRC，Department of Chemistry，Pcking University，Beijing 100871，PRC，Department of Chemistry，Pcking University，Beijing 100871，PRC，Department of Chemistry，Pcking University，Beijing 100871，PRC，Department of Chemistry，Pcking University，Beijing 100871，PRC，Department of Chemistry，Pcking University，Beijing 100871，PRC，Department of Chemistry，Pcking University，Beijing 100871，PRC |
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| 基金项目： | Project supported by the National Natural Science Foundstion of China. |
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| 摘 要： | The electronic structures of the species Ni(DMG)_2, (Ni(DMG)_2)~- and (Ni(DMG)_2)_(2-) have been studied by INDO quantum chemical method. The results have clearly shown that in the first stage of the electroreduction of Ni(DMG)_2, one electron interacts with the d orbitals on the nickel atom, while in the further stage the second electron interacts with the p orbitals on the nitrogen atoms. It conforms with our electrochemical experimental studies which showed that not only Ni(Ⅱ) is reduced but also DMG is catalytically reduced during the reduction of Ni(DMG)_2.
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ELECTROREDUCTION MECHANISM OF Ni(DMG)-2 COMPLEX STUDIED WITH QUANTUM CHEMICAL METHOD |
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| Abstract: | |
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| Keywords: | electroreduction complex Ni(DMG)_2 INDO quantum chemical method |
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