Magnetic exchange interactions in oxo-bridged diiron(III) systems:   Density functional calculations coupling the broken symmetry approach

doi:10.1021/jp010864m

CORC > 北京大学 > 化学与分子工程学院

	Magnetic exchange interactions in oxo-bridged diiron(III) systems: Density functional calculations coupling the broken symmetry approach
	Chen, ZD ; Xu, ZT ; Zhang, L ; Yan, F ; Lin, ZY
刊名	journal of physical chemistry a
	2001
关键词	MAGNETOSTRUCTURAL CORRELATIONS (MU-OXO)DIIRON(III) COMPLEXES NUMERICAL-INTEGRATION BINUCLEAR COMPLEXES SPIN POLARIZATION DIMERS APPROXIMATION DEPENDENCE ENERGY MODEL
DOI	10.1021/jp010864m
英文摘要	The calculations on magnetic exchange interaction Of Cl3FeOFeCl32- and the related modeling compounds were performed by using the density functional theory coupling the broken symmetry approach. The calculated results show the absence of a direct Cl3Fe---FeCl3 magnetic coupling and the effect of the terminal Cl ligands on magnetic exchange interaction in [Fe-O-Fe](4+), while the protonation of mu -oxo bridge reduces significantly the magnetic coupling constant J value. On the other hand, the J value is insensitive to variation of the Fe-O-Fe angle; however, the dependence of the J value on the Fe-O distance can be expressed as an exponential function, while the J value keeps a constant to the variation of the O-H distance in the mu -hydroxo and mu -aqua bridges. Molecular orbital interaction is applied to explain the magnetic exchange interaction in mu -oxo bridged iron(III) dimers. The validity of qualitative magneto-structural correlation for the models used is further confirmed by full geometry optimization.; http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000171805000013&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=8e1609b174ce4e31116a60747a720701 ; Chemistry, Physical; Physics, Atomic, Molecular & Chemical; SCI(E); EI; 68; ARTICLE; 42; 9710-9716; 105
语种	英语
内容类型	期刊论文
源URL	[http://ir.pku.edu.cn/handle/20.500.11897/150451]
专题	化学与分子工程学院
推荐引用方式 GB/T 7714	Chen, ZD,Xu, ZT,Zhang, L,et al. Magnetic exchange interactions in oxo-bridged diiron(III) systems: Density functional calculations coupling the broken symmetry approach[J]. journal of physical chemistry a,2001.
APA	Chen, ZD,Xu, ZT,Zhang, L,Yan, F,&Lin, ZY.(2001).Magnetic exchange interactions in oxo-bridged diiron(III) systems: Density functional calculations coupling the broken symmetry approach.journal of physical chemistry a.
MLA	Chen, ZD,et al."Magnetic exchange interactions in oxo-bridged diiron(III) systems: Density functional calculations coupling the broken symmetry approach".journal of physical chemistry a (2001).