期刊
DALTON TRANSACTIONS
卷 39, 期 20, 页码 4832-4837出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/b925699g
关键词
-
资金
- Ministerio de Ciencia e Innovacion and Generalitat de Catalunya [CTQ2008-06670-C02-01, 2009SGR-1459]
- Ministerio de Educacion y Ciencia [AP2008-01005]
The inclusion of additional metal atoms in Fe-4 butterfly complexes drastically modifies their magnetic properties. Exchange interactions of a Fe4Y2 complex have been calculated using theoretical methods based on density functional theory. The calculated values are in good agreement with experimental data showing that the change in the nature of bridging ligands induces a dramatic decrease of the antiferromagnetic wing-body interaction while the body-body interaction between the two central iron atoms is ferromagnetic. Finally, we propose a new tool to facilitate the understanding of the magnetic properties in polynuclear iron complexes. Magnetostructural maps allow us to correlate the calculated exchange coupling constants with metal-metal distances for the dinuclear or polynuclear iron complexes that we have studied.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据