Functional groups expressed as graphs extracted from the Laplacian of the electron density

Paul L A Popelier, James Burke, Nathaniel O J Malcolm

    Research output: Contribution to journalArticlepeer-review

    Abstract

    The valence charge concentration shell, as determined by the Laplacian of the electron density, is used as a source of quantum topological graphs, called L-graphs. A considerable number of such graphs are extracted from the ab initio wave functions of 31 molecules calculated at the B3LYP/6-311+G(2d,p)//B3LYP/6-311+G(2d,p) level, covering common functional groups in organic chemistry. We show how L-graphs can be constructed from a largely transferable subgraph called atomic L-graph. We investigate the topological stability of the L-graphs as a function of the basis set. Reliable and consistent atomic L-graphs are only obtained with basis sets of triple-zeta quality or higher. The recurrence of invariant motifs or subgraphs in the L-graphs enables the isolation of 16 atomic L-graphs.
    Original languageEnglish
    Pages (from-to)326-336
    Number of pages10
    JournalInternational Journal of Quantum Chemistry
    Volume92
    Issue number3
    DOIs
    Publication statusPublished - 5 Apr 2003

    Keywords

    • Graphs-functional group
    • Laplacian of the electron density
    • Quantum chemical topological analysis

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