High-spin binuclear cyclopentadienyliron chlorides: a density functional theory study | |
王聪芝;Wang, CZ; Zhang, XH; Bai, Y; Gao, FX; Li, QS | |
刊名 | JOURNAL OF MOLECULAR MODELING
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2013 | |
卷号 | 19期号:8页码:3077-3086 |
关键词 | Cyclopentadienyliron chloride Density functional theory High-spin Iron |
英文摘要 | 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) . |
学科主题 | Biochemistry & Molecular Biology; Biophysics; Chemistry; Computer Science |
收录类别 | SCI |
WOS记录号 | WOS:000321922600016 |
公开日期 | 2016-05-03 |
内容类型 | 期刊论文 |
源URL | [http://ir.ihep.ac.cn/handle/311005/224221] ![]() |
专题 | 高能物理研究所_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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