Unusual ferromagnetic coupling interaction in carboxylato-bridged Mn(II) complexes: Ab initio MRCI(SD) and DFT theoretical studies
文献类型：期刊论文
| 作者 | Wang, Mingwel; Wang, Bingwu; Chen, Zhida |
| 刊名 | JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
 |
| 出版日期 | 2007-08-20 |
| 卷号 | 816期号:1-3页码:103-108 |
| 关键词 | Magnetic Coupling Mn(Ii)-containing Dimer Ab Initio Mrci(Sd) Plus q Dft Broken-symmetry Low-lying Excited State |
| ISSN号 | 0166-1280 |
| DOI | 10.1016/j.theochem.2007.04.006 |
| 英文摘要 | For the title complexes the ab initio calculations of the ground and low-lying exited states have been carried out at level of MRCI(SD)+Q method. Through mapping to the spin model space the magnetic coupling constant (2.33 cm(-1)) between the Mn(II) ions was obtained, comparing with experimental value of 0.49 cm(-1) and it is found that the Lande rule of the magnetic behavior is valid for the magnetic system. The DFT-BS calculations were used to examine the magneto-structural correlation. It is shown that as increase of the bridge-bonding angle the transition from ferromagnetic to antiferromagnetic coupling may occur, consistent with experimentally observations. (C) 2007 Elsevier B.V. All rights reserved. |
| 语种 | 英语 |
| WOS记录号 | WOS:000248868600014 |
| 出版者 | ELSEVIER SCIENCE BV |
| 源URL | [http://ir.iccas.ac.cn/handle/121111/61343]  |
| 专题 | 中国科学院化学研究所 |
| 通讯作者 | Chen, Zhida |
| 作者单位 | Peking Univ, Coll Chem & Mol Engn, Beijing Natl Lab Mol Sci, State Key Lab Rare Earth Mat Chem & Applicat, Beijing 100871, Peoples R China |
| 推荐引用方式 GB/T 7714 | Wang, Mingwel,Wang, Bingwu,Chen, Zhida. Unusual ferromagnetic coupling interaction in carboxylato-bridged Mn(II) complexes: Ab initio MRCI(SD) and DFT theoretical studies[J]. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,2007,816(1-3):103-108. |
| APA | Wang, Mingwel,Wang, Bingwu,&Chen, Zhida.(2007).Unusual ferromagnetic coupling interaction in carboxylato-bridged Mn(II) complexes: Ab initio MRCI(SD) and DFT theoretical studies.JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,816(1-3),103-108. |
| MLA | Wang, Mingwel,et al."Unusual ferromagnetic coupling interaction in carboxylato-bridged Mn(II) complexes: Ab initio MRCI(SD) and DFT theoretical studies".JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 816.1-3(2007):103-108. |
入库方式： OAI收割
来源：化学研究所
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