Theory of antiferromagnetic exchange interaction for mixed-valent (FeFeII)-Fe-III spin cluster in model complex of semimethemerythrin
文献类型：期刊论文
| 作者 | X. Y. Kuang ; K. W. Zhou |
| 刊名 | Journal of Physics and Chemistry of Solids
 |
| 出版日期 | 2004 |
| 卷号 | 65期号:5页码:949-955 |
| 关键词 | ribonucleotide reductase hemerythrin ions orbitals core |
| ISSN号 | 0022-3697 |
| 中文摘要 | The antiferromagnetic phenomena of both mixed valent (FeFeII)-Fe-III spin clusters and homodinuclear (FeFeIII)-Fe-III clusters in complexes have been studied by means of our covalent magnetic exchange theoretical method. The sensitive relations between the exchange parameter J and the covalent factors N-A (for Fe-III) and N-B (for Fe-II) and the Fe...Fe separation R have been derived by use of our double-Slater function calculation procedure, the corresponding theoretical curve of J vs. NA, NB and R has been obtained. By taking the typical covalent factors of Fe-III and Fe-II, and using the observed Fe-O bond lengths: R-1 = 1.99 Angstrom, R-2 = 2.069 Angstrom for Fe-III-O-Fe-II cluster in model complex {[Fe(acacen)](2)ONa](2); R-1 = 1.79 Angstrom, R-2 = 1.88 Angstrom for Fe-III-O-Fe-III cluster in oxyhemerythrin, we obtained the theoretical values: -J(theore.) = 25.7 - 28.6 cm(-1) for Fe-III-O-Fe-II cluster and _J(theore.) = 75.4 - 81.8 cm(-1) for Fe-III-O-Fe-III cluster. These are in good agreement with the corresponding experimental findings -J(expt)=30cm(-1) in {[Fe(acacen)](2)ONa}(2) and -J(expt)=77cm(-1) in oxyhemerythrin, respectively. (C) 2003 Elsevier Ltd. All rights reserved. |
| 原文出处 | |
| 公开日期 | 2012-04-14 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/35393]  |
| 专题 | 金属研究所_中国科学院金属研究所 |
| 推荐引用方式 GB/T 7714 | X. Y. Kuang,K. W. Zhou. Theory of antiferromagnetic exchange interaction for mixed-valent (FeFeII)-Fe-III spin cluster in model complex of semimethemerythrin[J]. Journal of Physics and Chemistry of Solids,2004,65(5):949-955. |
| APA | X. Y. Kuang,&K. W. Zhou.(2004).Theory of antiferromagnetic exchange interaction for mixed-valent (FeFeII)-Fe-III spin cluster in model complex of semimethemerythrin.Journal of Physics and Chemistry of Solids,65(5),949-955. |
| MLA | X. Y. Kuang,et al."Theory of antiferromagnetic exchange interaction for mixed-valent (FeFeII)-Fe-III spin cluster in model complex of semimethemerythrin".Journal of Physics and Chemistry of Solids 65.5(2004):949-955. |
入库方式： OAI收割
来源：金属研究所
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