Abstract

Geometries, energies, and magnetic characteristics of dinuclear cobalt and iron complexes with 5,6-bis(salicylideneimino)-1,10-phenanthroline have been studied by the density functional theory method (DFT UTPSSh/6-311++G(d,p)). Complexes containing two magnetically active moieties capable of exhibiting spin crossover and valence tautomerism have been constructed by completing the metal coordination sphere with ancillary ligands. These effects provide for the variation of spin states in a wide range, which gives the studied compounds properties of molecular switches and spin qubits.

中文翻译：

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双核钴铁配合物与1,10-邻菲咯啉的甲亚胺衍生物：量子化学研究

摘要

用密度泛函理论方法（DFT UTPSSh / 6-311 ++ G（d，D，UT）进行了研究，研究了具有5,6-双（水杨亚胺基）-1,10-菲咯啉的双核钴和铁配合物的几何形状，能量和磁性。 p））。通过完成具有辅助配体的金属配位球，已经构建了包含两个能够显示自旋交叉和价互变异构现象的磁性活性部分的配合物。这些效应使自旋态在很宽的范围内变化，从而使所研究的化合物具有分子开关和自旋量子位的性质。