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High-spin binuclear cyclopentadienyliron chlorides: a density functional theory study
王聪芝;Wang, CZ; Zhang, XH; Bai, Y; Gao, FX; Li, QS
2013
发表期刊JOURNAL OF MOLECULAR MODELING
卷号19期号:8页码:3077-3086
摘要Theoretical studies on the cyclopentadienyliron chlorides Cp2Fe2Cl (n) (n = 6 -aEuro parts per thousand 1) with iron in the formal oxidation states from +1 to +4 indicate that all the high-spin species are predicted to be the lowest energy structures and they are paramagnetic complexes with magnetic moments between 2.8 mu (B) and 5.9 mu (B). The mixed oxidation state derivatives with odd number of chloride atoms have larger magnetic moments than other species. In addition to Cp2Fe2Cl, which has the largest magnetic moment, these high-spin species have terminal Cp rings and bridging Cl atoms up to a maximum of two bridges. The Cp2Fe2Cl4, Cp2Fe2Cl3 and Cp2Fe2Cl2 derivatives are predicted to be thermodynamically stable molecules with respect to exothermic reactions for the loss of one Cl atom from Cp2Fe2Cl (n) . Moreover, the lowest energy Cp2Fe2Cl (n) (n = 3, 4) derivatives can be derived by the oxidative addition reactions of Cp2Fe2Cl (n-2) + Cl-2 -> Cp2Fe2Cl (n) .
关键词Cyclopentadienyliron chloride Density functional theory High-spin Iron
学科领域Biochemistry & Molecular Biology; Biophysics; Chemistry; Computer Science
DOI10.1007/s00894-013-1826-8
收录类别SCI
WOS记录号WOS:000321922600016
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文献类型期刊论文
条目标识符http://ir.ihep.ac.cn/handle/311005/224221
专题多学科研究中心
推荐引用方式
GB/T 7714
王聪芝;Wang, CZ,Zhang, XH,Bai, Y,et al. High-spin binuclear cyclopentadienyliron chlorides: a density functional theory study[J]. JOURNAL OF MOLECULAR MODELING,2013,19(8):3077-3086.
APA 王聪芝;Wang, CZ,Zhang, XH,Bai, Y,Gao, FX,&Li, QS.(2013).High-spin binuclear cyclopentadienyliron chlorides: a density functional theory study.JOURNAL OF MOLECULAR MODELING,19(8),3077-3086.
MLA 王聪芝;Wang, CZ,et al."High-spin binuclear cyclopentadienyliron chlorides: a density functional theory study".JOURNAL OF MOLECULAR MODELING 19.8(2013):3077-3086.
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