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首页> 外文期刊>Chemistry: A European journal >Role of the Coordination of the Azido Bridge in the Magnetic Coupling of Copper(II) Binuclear Complexes
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Role of the Coordination of the Azido Bridge in the Magnetic Coupling of Copper(II) Binuclear Complexes

机译：叠氮桥的配位在铜（II）双核配合物的磁耦合中的作用

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摘要

It is well-known that the azido bridge gives rise antiferromagnetic (AF) or ferromagnetic (F) coupling depending on its coordination mode, namely end-to-end or end-on, respectively. The aim of the present work is to analyse the factors contributing to this different magnetic behaviour. The difference dedicated configuration interaction (DDCI) method is applied to several binuclear Cu~(II) azido-bridged models with both types of coordination. In end-on complexes, the direct exchange and the spin polarisation contributions are found to be responsible for the ferromagnetic coupling. In end-to-end complexes, both the direct exchange and the spin polarisation are small and the leading term is the antiferromagnetic dynamical polarisation contribution. The most relevant physical effects are included in the DDCI calculations so that good quantitative agreement is reached for the coupling constant as well as the spin densities.
机译：众所周知，叠氮桥根据其配位方式，即端对端或端对端，产生上升的反铁磁（AF）或铁磁（F）耦合。本工作的目的是分析造成这种不同磁行为的因素。差异专用配置交互作用（DDCI）方法应用于具有两种协调类型的几种双核Cu〜（II）叠氮桥模型。在末端复合物中，发现直接交换和自旋极化贡献是铁磁耦合的原因。在端到端的络合物中，直接交换和自旋极化都很小，而最主要的术语是反铁磁动态极化贡献。 DDCI计算中包括了最相关的物理效应，因此耦合常数和自旋密度都达到了良好的定量一致性。

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