Substitution-reaction networks frequently arise in chemistry and are naturally identifiable as “partially ordered sets” (or posets). The direction of the reaction identifies the partial ordering of the set of the member molecular species, for which various properties may be developed in light of the partial ordering. Here some general characteristics of such posets are noted, and a chemically appealing posetic cluster-expansion analysis of molecular properties is described and illustrated for methyl substitutions on cyclobutane. The results for computed energies and a few further selected properties are compared to alternative posetic approaches.
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Ivanciuc, T., Klein, D.J. & Ivanciuc, O. Posetic Cluster Expansion for Substitution-Reaction Networks and Application to Methylated Cyclobutanes. J Math Chem 41, 355–379 (2007). https://doi.org/10.1007/s10910-006-9077-x
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DOI: https://doi.org/10.1007/s10910-006-9077-x