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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
KeywordNon-heme Orbital Coefficient Electronic Structure Density Functional Theory Calculation
Source PublicationCHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE
2008-12-10
Volume29Issue:12Pages:2469-2473
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Multidisciplinary
WOS Research AreaChemistry
WOS KeywordEFFECTIVE 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
AbstractDensity 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.
Language英语
WOS IDWOS:000262006900027
Citation statistics
Cited Times:2[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/140844
Collection中国科学院大连化学物理研究所
AffiliationChinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
Recommended Citation
GB/T 7714
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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