Density functional theory calculations (UTPSSh/6-311++G(d,p)) of electronic structure, energy characteristics, and magnetic properties of the electromeric forms of homo- and heterometallic binuclear complexes based on a redox-active aldiminato-functionalized catechol were performed. By means of completion of the coordination sphere of the metal ions (Fe and Co) by pyridine molecules in the aldiminate moiety and N,N'-di- tert -butyl-2,11-diaza[3.3]-(2,6)pyridinophane in the dioxolene fragment, the new heterospin magnetically active systems have been revealed. The studied compounds are shown to be capable of undergoing thermally initiated stepwise or synchronized spin-crossover transitions, in particular involving all the electromeric forms. The expected spin-state switching rearrangements allow one to consider the binuclear complexes with aldiminato-functionalized catechol as building blocks for molecular and quantum electronics devices.

中文翻译：

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aldiminato 功能化邻苯二酚的异旋旋磁性双金属 Fe 和 Co 配合物：DFT 研究

密度泛函理论计算 (UTPSSh/6-311++G(d,p)) 基于氧化还原活性醛化功能化邻苯二酚的同质和异质金属双核配合物的电子结构、能量特性和磁性进行了。通过铝氨酸部分中的吡啶分子和N,N'-二叔丁基-2,11-二氮杂[3.3]-(2,6)完成金属离子（Fe和Co）的配位球二氧杂环戊烯片段中的吡啶酚，已经揭示了新的异自旋磁性活性系统。研究表明，所研究的化合物能够经历热引发的逐步或同步自旋交叉转变，特别是涉及所有电子形式。