Abstract In a recent paper, Wang et al. found an iridium‐containing compound with a formal oxidation state of 9. This is the highest oxidation state ever found in a stable compound. To learn if this is the highest chemical oxidation state possible, Kohn–Sham density functional theory was used to study various compounds, including PdO 4 2+ , PtO 4 2+ , PtO 3 F 2 2+ , PtO 4 OH + , PtO 5 , and PtO 4 SH + , in which the metal has an oxidation state of 10. It was found that PtO 4 2+ has a metastable state that is kinetically stable with a barrier height for decomposition of 31 kcal mol −1 and a calculated lifetime of 0.9 years. All other compounds studied would readily decompose to lower oxidation states.
Shu‐Xian Hu, Wan‐Lu Li, Jun‐Bo Lu, Junwei Lucas Bao, Haoyu S. Yu, Donald G Truhlar, John K. Gibson, Joaquim Marçalo, Mingfei Zhou, Sebastian Riedel, W. H. Eugen Schwarz, Jun Li
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