Molecular orbital study on antiferromagnetic coupling mechanism in a silver (I) complex
文献类型：期刊论文
| 作者 | Zhang, GQ; Huang, JG; Huang, YH; Fang, DC; Zhang, DQ |
| 刊名 | CHINESE SCIENCE BULLETIN
 |
| 出版日期 | 2005-09-01 |
| 卷号 | 50期号:18页码:1999-2004 |
| 关键词 | Nitronyl Nitroxide Ag (i) Complex Antiferromagnetic Coupling Density Function Theory Molecular Orbital Method |
| ISSN号 | 1001-6538 |
| DOI | 10.1360/982004-832 |
| 英文摘要 | The mechanism of antiferromagnetic coupling in an Ag (I) complex of nitronyl nitroxide is investigated by means of the broken-symmetry approach within the density functional method (DFT-BS). The magneto-structural correlation and the single-occupied molecular orbital (SOMO) analysis reveal the existence of the antiferromagnetic coupling pathway along nitronyl nitroxide units via Ag (I) ion, and that the Ag (I) ion plays an important bridge role. The spin population analysis also shows the existence of spin delocalization along the ONCNO-Ag-ONCNO chain. It is found that the non-typical covalent bonds with major ionic character between Ag (I) ions and oxygen atoms of nitronyl nitroxide units can be used to mediate the spin-spin interaction of nitronyl nitroxides. |
| 语种 | 英语 |
| WOS记录号 | WOS:000233353700007 |
| 出版者 | SCIENCE PRESS |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/56795]  |
| 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.Quijing Normal Coll, Dept Phys, Qujing 655000, Peoples R China 3.Jinggangshan Coll, Dept Chem, Jian 343009, Peoples R China 4.Chinese Acad Sci, Inst Chem, Ctr Mol Sci, Organ Solids Lab, Beijing 100080, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zhang, GQ,Huang, JG,Huang, YH,et al. Molecular orbital study on antiferromagnetic coupling mechanism in a silver (I) complex[J]. CHINESE SCIENCE BULLETIN,2005,50(18):1999-2004. |
| APA | Zhang, GQ,Huang, JG,Huang, YH,Fang, DC,&Zhang, DQ.(2005).Molecular orbital study on antiferromagnetic coupling mechanism in a silver (I) complex.CHINESE SCIENCE BULLETIN,50(18),1999-2004. |
| MLA | Zhang, GQ,et al."Molecular orbital study on antiferromagnetic coupling mechanism in a silver (I) complex".CHINESE SCIENCE BULLETIN 50.18(2005):1999-2004. |
入库方式： OAI收割
来源：化学研究所
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