Hydrocarbon Oxidation by High-Valent Group 6 Oxides

Anthony K. Rappé; William A. Goddard

doi:10.1021/ja00376a006

Hydrocarbon Oxidation by High-Valent Group 6 Oxides

Anthony K. Rappé
, William A. Goddard

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

Abstract

The results of a mechanistic study using ab initio theoretical methods are used to outline plausible mechanistic sequences for alkane, alcohol, and alkene oxidation by chromyl and molybdyl chlorides. We suggest that the second oxo group is intimately involved in the reaction sequence. This spectator oxo group is suggested to play a central role in stabilizing critical intermediates in these reactions and may be important in other oxidation reactions of metal oxides (MnO₄²⁻, OsO₄, RuO₄, and supported transition metal oxides).

Original language	English
Pages (from-to)	3287-3294
Number of pages	8
Journal	Journal of the American Chemical Society
Volume	104
Issue number	12
DOIs	https://doi.org/10.1021/ja00376a006
Publication status	Published - 1 Jan 1982
Externally published	Yes

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title = "Hydrocarbon Oxidation by High-Valent Group 6 Oxides",

abstract = "The results of a mechanistic study using ab initio theoretical methods are used to outline plausible mechanistic sequences for alkane, alcohol, and alkene oxidation by chromyl and molybdyl chlorides. We suggest that the second oxo group is intimately involved in the reaction sequence. This spectator oxo group is suggested to play a central role in stabilizing critical intermediates in these reactions and may be important in other oxidation reactions of metal oxides (MnO42−, OsO4, RuO4, and supported transition metal oxides).",

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year = "1982",

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AU - Rappé, Anthony K.

AU - Goddard, William A.

PY - 1982/1/1

Y1 - 1982/1/1

N2 - The results of a mechanistic study using ab initio theoretical methods are used to outline plausible mechanistic sequences for alkane, alcohol, and alkene oxidation by chromyl and molybdyl chlorides. We suggest that the second oxo group is intimately involved in the reaction sequence. This spectator oxo group is suggested to play a central role in stabilizing critical intermediates in these reactions and may be important in other oxidation reactions of metal oxides (MnO42−, OsO4, RuO4, and supported transition metal oxides).

AB - The results of a mechanistic study using ab initio theoretical methods are used to outline plausible mechanistic sequences for alkane, alcohol, and alkene oxidation by chromyl and molybdyl chlorides. We suggest that the second oxo group is intimately involved in the reaction sequence. This spectator oxo group is suggested to play a central role in stabilizing critical intermediates in these reactions and may be important in other oxidation reactions of metal oxides (MnO42−, OsO4, RuO4, and supported transition metal oxides).

UR - https://www.scopus.com/pages/publications/33845553689

U2 - 10.1021/ja00376a006

DO - 10.1021/ja00376a006

M3 - Article

AN - SCOPUS:33845553689

SN - 0002-7863

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SP - 3287

EP - 3294

JO - Journal of the American Chemical Society

JF - Journal of the American Chemical Society

IS - 12

ER -

Hydrocarbon Oxidation by High-Valent Group 6 Oxides

Abstract

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