证明了金属碳硼烷中金属离子的电子特性与其调节癌细胞中线粒体氧化酶活性和膜超极化的能力之间的关系。量子化学方法，包括DFT和分子动力学模拟，被用来了解金属碳硼烷的氧化和还原形式及其分子内旋转行为。根据金属离子的低自旋假设，金属碳硼烷中簇配体的分子内振荡受金属类型的显着影响，并且与体外细胞对这些配合物的摄取相对应。特别是，低自旋铁化合物可能是对顺铂耐药的癌细胞中氧化还原稳态的新异种增强剂，它会诱导癌细胞的代谢“耗尽”及其死亡。

A relationship between the electronic properties of metal ions in metallacarboranes and their ability to modulate mitochondrial oxidase activity and membrane hyperpolarization in cancer cells was demonstrated. Quantum chemistry methods, including DFT and molecular dynamics simulations, were used to understand the oxidized and reduced forms of metallacarboranes and their intramolecular rotatory behavior. According to the low-spin assumption for metal ions, the intramolecular oscillations of cluster ligands in metallacarboranes are significantly influenced by the type of metal and correspond to the cellular uptake of these complexes in vitro. In particular, the low-spin iron compound may be a new xenogeneic booster of redox homeostasis in cancer cells resistant to cisplatin, which induces metabolic 'exhaustion' of cancer cells and their death.