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题名: Comparison Between [Fe-IV (O) (TMC) (NCMe)](2+) and [Fe-IV (O) (TMCS)](+) Non-heme Complexes of Geometric, Electronic Structures, Bonding and Reactivities
作者: Wang Yi1;  Wang Yong1;  Han Ke-Li1
关键词: Non-heme ;  Orbital coefficient ;  Electronic structure ;  Density functional theory calculation
刊名: CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE
发表日期: 2008-12-10
卷: 29, 期:12, 页:2469-2473
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Multidisciplinary
研究领域[WOS]: Chemistry
英文摘要: Density functional theory(DFT) calculations were carried out to elucidate the electronic structures, Fe-O bondings and reactivities of six-coordinated [F-IV(O) (TMC) (NCMe)](2+) and [Fe-IV (O) (TMCS)](+) complexes. The geometric parameters calculated by a hybrid functional UB3LYP with LanL2DZ(Fe) and TZV (rest) basis set were in agreement with the experimental data. Analysis of the orbital coefficients and the bond orders showed that the TMC ligand does not have any equivalent orbitals that are affecting the Fe-O pi bond. Due to the strong mixing of the iron 3d orbitals with the sigma orbital of the thiolate ligand orbitals and a much less mixing with the acetonitrile as an axial ligand, the electronic properties of [Fe-IV (O) (TMC) (NCMe)](2+) and [Fe-IV (O) (TMCS)](+) are different and the Fe-O bond length of the [Fe-IV (O) (TMCS)](+) complex is longer than that of the [Fe-IV (O) (TMC) (NCMe)](2+) complex.
关键词[WOS]: EFFECTIVE CORE POTENTIALS ;  HYDROGEN-ATOM ABSTRACTION ;  DENSITY-FUNCTIONAL THEORY ;  IRON ACTIVE-SITES ;  FE-IV=O ;  COMPOUND-I ;  MOLECULAR CALCULATIONS ;  DIOXYGEN ACTIVATION ;  OXOIRON(IV) COMPLEXES ;  2-STATE REACTIVITY
语种: 英语
WOS记录号: WOS:000262006900027
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/140844
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.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China

Recommended Citation:
Wang Yi,Wang Yong,Han Ke-Li. Comparison Between [Fe-IV (O) (TMC) (NCMe)](2+) and [Fe-IV (O) (TMCS)](+) Non-heme Complexes of Geometric, Electronic Structures, Bonding and Reactivities[J]. CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE,2008,29(12):2469-2473.
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