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

Literature Information

Publication Date 2004-02-23
DOI 10.1039/B315211A
Impact Factor 3.676
Authors

Krisztián Kovács, Béla Vizvári, Miklós Riedel, János Tóth


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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.

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Front cover

Cover

DOI: 10.1039/C7CP90105D

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Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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