High-spin binuclear cyclopentadienyliron chlorides: a density functional theory study

	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
	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.