Computational modeling (DFT UB3LYP/6-311++G(d,p)) of the spatial structure, energy parameters, and magnetic properties of the adducts of fluorinated cobalt(II) bis-diketonates with o‑benzoquinones containing hydrosilicon triangulene moieties has been performed for the first time. Compounds potentially capable of thermally initiated redox-isomeric rearrangements have been revealed. It has been demonstrated that extension of the polycyclic moiety has no effect on the energy differences between the electromers, but leads to an increase in the total spin of the system. The presence of triangulene radical fragments and exchange coupling are responsible for paramagnetism of all the studied molecules.

中文翻译：

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硅三角衍生物修饰邻醌钴配合物的量子化学研究

氟化钴 (II) 双二酮酸盐与含有氢硅三环烯部分的邻苯醌的加合物的空间结构、能量参数和磁性的计算模型 (DFT UB3LYP/6-311++G(d,p)) 具有第一次进行。已经揭示了可能能够热引发氧化还原异构体重排的化合物。已经证明，多环部分的延伸对电子体之间的能量差异没有影响，但会导致系统总自旋的增加。triangulene 自由基碎片的存在和交换耦合是所有研究分子顺磁性的原因。