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题名: A binuclear isocyanide azadithiolatoiron complex relevant to the active site of Fe-only hydrogenases: Synthesis, structure and electrochemical properties
作者: Hou, Jun;  Peng, Xiaojun;  Liu, Jifeng;  Gao, Yunling;  Zhao, Xing;  Gao, Shang;  Han, Keli
关键词: bioinorganic chemistry ;  density functional calculations ;  hydrogenases ;  iron ;  isocyanide ligands
刊名: EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
发表日期: 2006-11-20
DOI: 10.1002/ejic.200600452
期: 22, 页:4679-4686
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Inorganic & Nuclear
研究领域[WOS]: Chemistry
英文摘要: An aromatic isocynide-substituted diiron complex 5 has been synthesized as amimic for the active site of Fe-only hydrogenases. Its structure has been fully characterised by X-ray crystallography. The 4-iodophenylisocyanide ligands in 5 are in the basal positions and are nearly parallel to each other, with pi-pi stacking interactions. Four isomeric geometries of complex 5 have been optimized by DFT calculations, and the electrochemical properties of 5 have been investigated by cyclic voltammetry in the absence and presence of p-toluenesulfonic acid (HOTs). Analysis of the cyclic voltammetric curve indicates that the reduction event at about -1.43 V is electrocatalytically active to proton reduction. This potential is more positive than that of any functionalized propanedithiolatidiiron complex. (c) Woley-VCH Verlag GmbH & Co. KGaA.
关键词[WOS]: EFFECTIVE CORE POTENTIALS ;  IRON HYDROGENASE ;  DESULFOVIBRIO-DESULFURICANS ;  MOLECULAR CALCULATIONS ;  CLOSTRIDIUM-PASTEURIANUM ;  FUNCTIONAL MODELS ;  DIIRON SUBSITE ;  CHEMISTRY ;  EVOLUTION ;  COORDINATION
语种: 英语
WOS记录号: WOS:000242551900027
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/140088
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Dalian Univ Technol, State Key Lab Fine Chem, Dalian 116012, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116022, Peoples R China

Recommended Citation:
Hou, Jun,Peng, Xiaojun,Liu, Jifeng,et al. A binuclear isocyanide azadithiolatoiron complex relevant to the active site of Fe-only hydrogenases: Synthesis, structure and electrochemical properties[J]. EUROPEAN JOURNAL OF INORGANIC CHEMISTRY,2006(22):4679-4686.
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