| Literature DB >> 27273799 |
Haoyu S Yu1, Donald G Truhlar2.
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 PdO4 (2+) , PtO4 (2+) , PtO3 F2 (2+) , PtO4 OH(+) , PtO5 , and PtO4 SH(+) , in which the metal has an oxidation state of 10. It was found that PtO4 (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.Entities:
Keywords: density functional calculation; formal oxidation state; oxidation state; platinum tetroxide dication
Year: 2016 PMID: 27273799 DOI: 10.1002/anie.201604670
Source DB: PubMed Journal: Angew Chem Int Ed Engl ISSN: 1433-7851 Impact factor: 15.336