Density functional theory study of the magnetic properties of rare earth   complexes: the magnetic coupling mechanism in Y-III and Gd-III complexes   with nitronyl nitroxide

doi:10.1007/s11426-009-0258-x

CORC > 北京大学 > 化学与分子工程学院

	Density functional theory study of the magnetic properties of rare earth complexes: the magnetic coupling mechanism in Y-III and Gd-III complexes with nitronyl nitroxide
	Ren Jie ; Wang BingWu ; Chen ZhiDa
刊名	中国科学b辑化学英文版
	2009
关键词	magnetic coupling density functional theory rare earth ion gadolinium(III) complexes yttrium(III) complexes BROKEN-SYMMETRY APPROACH SPIN-DENSITY MU-HYDROXO DERIVATIVES RADICALS BEHAVIOR LIGANDS DIMERS
DOI	10.1007/s11426-009-0258-x
英文摘要	The magnetic coupling interactions of the nitronyl nitroxide radicals bound to diamagnetic (Y-III) and paramagnetic (Gd-III) rare earth ions in two model magnetic systems based on novel rare earth organic radical complexes Ln(hfaC)(3)(NITPhOCH3)(2) (Ln = Y-III 1, Gd-III 2; hafc = hexafluoroacetylacetonate; NIT-PhOCH3 = 4'-methoxyo-phenyl-4,4,5,5-tetramethylimidazoline-1-oxyl-3-oxide) have been investigated by density functional theory (DFT). The magnetic coupling mechanisms were also explored from the viewpoint of molecular orbital and spin density populations. DFT calculations show that the empty 4d-orbitals of Y-III and 5d-orbitals of Gd-III play an important role in the antiferromagnetic coupling between the two nitronyl nitroxide radical ligands, and that the ferromagnetic coupling between the Gd-III ion and the radical magnetic centers can be attributed to the nearly complete localization of the isotropic 4f-shell and singly occupied magnetic orbital (Pi(star)) of the nitronyl nitroxide.; Chemistry, Multidisciplinary; SCI(E); EI; 0; ARTICLE; 11,SI; 1961-1968; 52
语种	英语
内容类型	期刊论文
源URL	[http://ir.pku.edu.cn/handle/20.500.11897/151258]
专题	化学与分子工程学院
推荐引用方式 GB/T 7714	Ren Jie,Wang BingWu,Chen ZhiDa. Density functional theory study of the magnetic properties of rare earth complexes: the magnetic coupling mechanism in Y-III and Gd-III complexes with nitronyl nitroxide[J]. 中国科学b辑化学英文版,2009.
APA	Ren Jie,Wang BingWu,&Chen ZhiDa.(2009).Density functional theory study of the magnetic properties of rare earth complexes: the magnetic coupling mechanism in Y-III and Gd-III complexes with nitronyl nitroxide.中国科学b辑化学英文版.
MLA	Ren Jie,et al."Density functional theory study of the magnetic properties of rare earth complexes: the magnetic coupling mechanism in Y-III and Gd-III complexes with nitronyl nitroxide".中国科学b辑化学英文版 (2009).