Abstract
The family of all possible reaction mechanisms among molecules involving a fixed set of atoms and constrained by a given electronic state form an algebraic group, the fundamental group of reaction mechanisms. Some of the recent developments leading to the topological model and to this group of reaction mechanisms are reviewed. A proof is given for an equivalence relation, used in establishing the link between two topological models of quantum chemical reaction mechanisms, one based on homotopy equivalence classes of reaction paths, the other based on topological open sets of a nuclear configuration space. The algebraic structures of reaction mechanisms are of some importance in computer-based quantum chemical synthesis planning and molecular design.
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© 1985 D. Reidel Publishing Company
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Mezey, P.G. (1985). Topological Model of Reaction Mechanisms. In: Daudel, R., Korb, JP., Lemaistre, JP., Maruani, J. (eds) Structure and Dynamics of Molecular Systems. Structure and Dynamics of Molecular Systems, vol 1. Springer, Dordrecht. https://doi.org/10.1007/978-94-009-5351-2_4
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DOI: https://doi.org/10.1007/978-94-009-5351-2_4
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