Abstract

The structure and energy and magnetic characteristics of mononuclear cobalt complex with N,N'-dialkyl-2,11-diaza[3.3]-(2,6)pyridinophanes and o-benzoquinone ligands containing stable radicals (nitronyl nitroxide and TEMPO) were studied by the density functional theory (DFT UTPSSh/6-311++G(d,p)). It was shown that the stability of electromeric forms of complexes and, hence, the possibility of implementing the magnetic bistability mechanisms (spin-crossover and valence tautomerism) can be controlled by varying alkyl substituents at the tetraazamacrocycle nitrogen atoms. The nature of the radical group determines the strength of exchange interactions in which it participates, but does not affect the exchange in the redox-active moiety.

中文翻译：

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N取代吡啶酮和自由基官能化邻苯二酚钴配合物的结构和磁性的计算机模拟

摘要

研究了含N，N'-二烷基-2,11-二氮杂[3.3]-（2,6）吡啶并具有稳定自由基（亚硝基硝基氮氧化物和TEMPO）的邻苯醌配体的单核钴配合物的结构，能量和磁性根据密度泛函理论（DFT UTPSSh / 6-311 ++ G（d，p））。结果表明，可以通过改变四氮杂大环氮原子上的烷基取代基来控制配合物的电子形式的稳定性，以及由此实现的磁性双稳态机制（自旋交联和价互变异构）的可能性。自由基基团的性质决定了它所参与的交换相互作用的强度，但并不影响氧化还原活性部分中的交换。