Departament de Química Inorgànica and Institut de Recerca de Química Teòrica i Computacional, Universitat de Barcelona, Diagonal, 647 E-08028, Spain.
Dalton Trans. 2010 May 28;39(20):4832-7. doi: 10.1039/b925699g.
The inclusion of additional metal atoms in Fe₄ 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.
在 Fe4 蝴蝶配合物中加入额外的金属原子会极大地改变它们的磁性质。使用基于密度泛函理论的理论方法计算了 Fe4Y2 配合物的交换相互作用。计算值与实验数据吻合较好，表明桥连配体性质的变化导致反铁磁翼体相互作用急剧下降，而两个中心铁原子之间的体体相互作用是铁磁的。最后，我们提出了一种新的工具来促进对多核铁配合物磁性质的理解。磁结构图谱使我们能够将计算出的交换耦合常数与我们研究过的双核或多核铁配合物的金属-金属距离相关联。
