The DFT calculations of the electronic structure, energy characteristic and spin densities of cobalt(II) diketonate adducts with polycyclic triangular hydrocarbons functionalized with o-benzoquinone groups aimed at search for spin-state switchable compounds have been performed. It is shown that by varying substituents in the ancillary diketone ligands one can control energies of the isomeric forms, while values of exchange interactions are determined by the number of six-membered cycles in hydrocarbon moiety. The polystable paramagnetic adducts capable of stepwise intramolecular electron transfers between the metal ions and redox-active fragments possessing the properties of efficient magnetically responsive molecular switches have been computationally found.

进行了DFT计算，计算了二酮丙酮酸钴（II）与邻环苯醌基团官能化的多环三角烃的二酮酸钴（II）加合物的电子结构，目的是寻找可自旋态转换的化合物。结果表明，通过改变辅助二酮配体中的取代基，可以控制同分异构形式的能量，而交换相互作用的值则取决于烃部分中六元环的数目。通过计算发现了能够在金属离子和氧化还原活性片段之间逐步进行分子内电子转移的多稳定顺磁性加合物，其具有有效的磁响应分子开关的特性。