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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 PdO42+, PtO42+, PtO3F22+, PtO4OH+, PtO5, and PtO4SH+, in which the metal has an oxidation state of 10. It was found that PtO42+has a metastable state that is kinetically stable with a barrier height for decomposition of 31 kcal mol−1and a calculated lifetime of 0.9 years. All other compounds studied would readily decompose to lower oxidation states.
Bibliographical noteFunding Information:
We thank C. Cramer, W. Gladfelter, D. Leopold, and I. Tonks for feedback on the manuscript. This work was supported as part of the Inorganometallic Catalyst Design Center, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences under Award DE-SC0012702.
© 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
- density functional calculation
- formal oxidation state
- oxidation state
- platinum tetroxide dication