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
文献类型：期刊论文
| 作者 | Ren Jie1,2; Wang BingWu1; Chen ZhiDa1 |
| 刊名 | SCIENCE IN CHINA SERIES B-CHEMISTRY
 |
| 出版日期 | 2009-11-01 |
| 卷号 | 52期号:11页码:1961-1968 |
| 关键词 | Magnetic Coupling Density Functional Theory Rare Earth Ion Gadolinium(Iii) Complexes Yttrium(Iii) Complexes |
| ISSN号 | 1006-9291 |
| 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. |
| 语种 | 英语 |
| WOS记录号 | WOS:000272032700030 |
| 出版者 | SCIENCE PRESS |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/66347]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Chen ZhiDa |
| 作者单位 | 1.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 |
| 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]. 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. |
入库方式： OAI收割
来源：化学研究所
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