Density functional theory study on antiferromagnetic interactions in a silver(I) complex of nitronyl nitroxide
文献类型：期刊论文
| 作者 | Huang, JG; Zhang, GQ; Huang, YH; Fang, DC; Zhang, DQ |
| 刊名 | JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS
 |
| 出版日期 | 2006-04-01 |
| 卷号 | 299期号:2页码:480-486 |
| 关键词 | Nitronyl Nitroxide Silver (i) Complex Antiferromagnetic Coupling Density Function Theory Crystal Orbital Method |
| ISSN号 | 0304-8853 |
| DOI | 10.1016/j.jmmm.2005.05.005 |
| 英文摘要 | A one-dimensional (1D) silver (I) complex of nitronyl nitroxide with fairly strong antiferromagnetic interaction, in which the metal ions are diamagnetic, is investigated by means of the ab initio crystal orbital method based on the density functional theory. The calculated values of the magnetic coupling constant (J) are close to the experimental measured J value in the periodic system. The magneto-structural correlation reveals that the existence of an antiferromagnetic coupling pathway along nitronyl nitroxide units via silver (I) ion in this system. The spin population distribution also shows the existence of spin delocalization along the ONCNO-Ag-ONCNO, which affords a rational interpretation for the antiferromagnetic interaction mechanism. (c) 2005 Elsevier B.V. All rights reserved. |
| 语种 | 英语 |
| WOS记录号 | WOS:000234739900031 |
| 出版者 | ELSEVIER SCIENCE BV |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/60117]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Huang, YH |
| 作者单位 | 1.Beijing Normal Univ, Dept Chem, Beijing 100875, Peoples R China 2.Jinggangshan Coll, Dept Chem, Jian 343009, Peoples R China 3.Chinese Acad Sci, Inst Chem, Organ Solids Lab, Ctr Mol Sci, Beijing 100080, Peoples R China |
| 推荐引用方式 GB/T 7714 | Huang, JG,Zhang, GQ,Huang, YH,et al. Density functional theory study on antiferromagnetic interactions in a silver(I) complex of nitronyl nitroxide[J]. JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS,2006,299(2):480-486. |
| APA | Huang, JG,Zhang, GQ,Huang, YH,Fang, DC,&Zhang, DQ.(2006).Density functional theory study on antiferromagnetic interactions in a silver(I) complex of nitronyl nitroxide.JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS,299(2),480-486. |
| MLA | Huang, JG,et al."Density functional theory study on antiferromagnetic interactions in a silver(I) complex of nitronyl nitroxide".JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS 299.2(2006):480-486. |
入库方式： OAI收割
来源：化学研究所
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