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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 Jie1,2; Wang BingWu1; Chen ZhiDa1
2009-11-01
Source PublicationSCIENCE IN CHINA SERIES B-CHEMISTRY
ISSN1006-9291
Volume52Issue:11Pages:1961-1968
AbstractThe 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.
KeywordMagnetic Coupling Density Functional Theory Rare Earth Ion Gadolinium(Iii) Complexes Yttrium(Iii) Complexes
DOI10.1007/s11426-009-0258-x
Indexed BySCI
Language英语
WOS IDWOS:000272032700030
PublisherSCIENCE PRESS
Citation statistics
Cited Times:1[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/66348
Collection中国科学院化学研究所
Corresponding AuthorChen ZhiDa
Affiliation1.Peking Univ, Beijing Natl Lab Mol Sci, State Key Lab Rare Earth Mat Chem & Applicat, Coll Chem & Mol Engn, Beijing 100871, Peoples R China
2.Hebei Univ Sci & Technol, Coll Sci, Shijiazhuang 050018, Peoples R China
Recommended Citation
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]. SCIENCE IN CHINA SERIES B-CHEMISTRY,2009,52(11):1961-1968.
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.SCIENCE IN CHINA SERIES B-CHEMISTRY,52(11),1961-1968.
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".SCIENCE IN CHINA SERIES B-CHEMISTRY 52.11(2009):1961-1968.
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