Issue 6, 2004

Decomposition of the permanganate/oxalic acid overall reaction to elementary steps based on integer programming theory

Abstract

A systematic method to obtain chemically acceptable decompositions of the overall autocatalytic reaction permanganate/oxalic acid into elementary steps is presented. The decomposition process was based on integer programming theory and chemical evidence, and it can be applied to elucidate other mechanisms as well. As a result, we obtained mathematical justification of the well-known autocatalytic nature and of the less-known crucial role of radical CO2. By inspecting the obtained decompositions, one can find reaction steps inaccessible to chemical intuition, and these point out the direction of further experimental investigations.

Article information

Article type
Paper
Submitted
24 Nov 2003
Accepted
26 Jan 2004
First published
23 Feb 2004

Phys. Chem. Chem. Phys., 2004,6, 1236-1242

Decomposition of the permanganate/oxalic acid overall reaction to elementary steps based on integer programming theory

K. Kovács, B. Vizvári, M. Riedel and J. Tóth, Phys. Chem. Chem. Phys., 2004, 6, 1236 DOI: 10.1039/B315211A

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