Abstract

The computational modeling of the spatial and electronic structures, energy characteristics, and magnetic properties of the bimetallic iron and cobalt complexes with 9,10-dimethyl-9,10-ethano-9,10-dihydro-2,3,6,7-tetrahydroxyanthracene and terminal tris(2-pyridylmethyl)amine bases is performed using the density functional theory method (DFT UTPSSh/6-311++G(d,p)). The chosen tetradentate redox ligand is shown to be a promising precursor for the production of magnetically active compounds. The calculations make it possible to establish a relationship between the relative energies of the electronic isomers of the complexes and the structures of the ancillary N-donor moieties. The coordination compounds prone to the manifestation of spin transitions accompanied by a change in the magnetic properties are revealed.

中文翻译：

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具有双（儿茶酚酸盐）桥连配体的双金属 Fe/Co 配合物中自旋跃迁的量子化学研究

摘要

具有 9,10-二甲基-9,10-乙醇-9,10-二氢-2,3,6,7-的双金属铁和钴配合物的空间和电子结构、能量特性和磁性的计算模型四羟基蒽和末端三（2-吡啶基甲基）胺碱使用密度泛函理论方法（DFT UTPSSh/6-311++G(d,p)）进行。所选的四齿氧化还原配体被证明是生产磁性活性化合物的有前途的前体。该计算可以建立复合物电子异构体的相对能量与辅助 N 供体部分的结构之间的关系。揭示了易于出现自旋跃迁并伴随着磁性变化的配位化合物。