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Graph-theoretic cluster expansions. Thermochemical properties for alkanes

  • Section C / Structure-Property Predictions
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Abstract

Numerical studies of Klein's graph-theoretic cluster expansion ansatz (CEA) are made for several thermochemical properties and graph-theoretic (“topologica”) indices of alkanes. The ansatz expresses any molecular property in terms of unique numerical contributions arising from structural descriptors, subgraphs of the molecular structural formula, called clusters. The collection of cluster contributions comprises a unique fingerprint or signature characterizing each property. Signatures are pattern recognition tools which can be used to (1) identify the most significant structural descriptors for each property, and (2) analyze for similarity and dissimilarity among properties and indices. Visual renderings of CEA signatures display the structural origins of properties in an easily appreciated form.

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Authors and Affiliations

  1. Department of Chemistry, Washington State University, 99164-4630, Pullman, Washington, USA

    Mary C. McHughes & R. D. Poshusta

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  1. Mary C. McHughes
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  2. R. D. Poshusta
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McHughes, M.C., Poshusta, R.D. Graph-theoretic cluster expansions. Thermochemical properties for alkanes. J Math Chem 4, 227–249 (1990). https://doi.org/10.1007/BF01170015

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