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Comparison Between [Fe-IV (O) (TMC) (NCMe)](2+) and [Fe-IV (O) (TMCS)](+) Non-heme Complexes of Geometric, Electronic Structures, Bonding and Reactivities
Wang Yi; Wang Yong; Han Ke-Li
关键词Non-heme Orbital Coefficient Electronic Structure Density Functional Theory Calculation
刊名CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE
2008-12-10
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
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
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.
语种英语
WOS记录号WOS:000262006900027
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被引频次:2[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/140844
专题中国科学院大连化学物理研究所
作者单位Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
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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.
APA Wang Yi,Wang Yong,&Han Ke-Li.(2008).Comparison Between [Fe-IV (O) (TMC) (NCMe)](2+) and [Fe-IV (O) (TMCS)](+) Non-heme Complexes of Geometric, Electronic Structures, Bonding and Reactivities.CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE,29(12),2469-2473.
MLA Wang Yi,et al."Comparison Between [Fe-IV (O) (TMC) (NCMe)](2+) and [Fe-IV (O) (TMCS)](+) Non-heme Complexes of Geometric, Electronic Structures, Bonding and Reactivities".CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE 29.12(2008):2469-2473.
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