Oxidation State 10 Exists

Haoyu S. Yu; Donald G Truhlar

doi:10.1002/anie.201604670

Oxidation State 10 Exists

Haoyu S. Yu, Donald G Truhlar

Research output: Contribution to journal › Article › peer-review

25 Scopus citations

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 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.

Original language	English (US)
Pages (from-to)	9004-9006
Number of pages	3
Journal	Angewandte Chemie - International Edition
Volume	55
Issue number	31
DOIs	https://doi.org/10.1002/anie.201604670
State	Published - Jul 25 2016

Bibliographical note

Funding 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.

Publisher Copyright:
© 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim

Keywords

density functional calculation
formal oxidation state
oxidation state
platinum tetroxide dication

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10.1002/anie.201604670

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title = "Oxidation State 10 Exists",

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 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.",

keywords = "density functional calculation, formal oxidation state, oxidation state, platinum tetroxide dication",

author = "Yu, {Haoyu S.} and Truhlar, {Donald G}",

note = "Funding 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. Publisher Copyright: {\textcopyright} 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim",

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doi = "10.1002/anie.201604670",

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AU - Truhlar, Donald G

N1 - Funding 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. Publisher Copyright: © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim

PY - 2016/7/25

Y1 - 2016/7/25

N2 - 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.

AB - 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.

KW - density functional calculation

KW - formal oxidation state

KW - oxidation state

KW - platinum tetroxide dication

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JO - Angewandte Chemie - International Edition

JF - Angewandte Chemie - International Edition

SN - 1433-7851

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ER -

Oxidation State 10 Exists

Abstract

Bibliographical note

Keywords

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Energy Frontier Research Center For Inorganometallic Catalyst Design (DE-SC0012702)

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Oxidation State 10 Exists

Abstract

Bibliographical note

Keywords

Publisher link

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Projects

Energy Frontier Research Center For Inorganometallic Catalyst Design (DE-SC0012702)

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