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What Can Tell the Topological Analysis of ELF on Hydrogen Bonding?

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Abstract

The topological analysis of the electron localization function (ELF) provides a convenient mathematical framework enabling an unambiguous characterization of bonds, and more particularly in terms of bond types. In this communication we present an overview of the application of this approach to hydrogen bonding in which we attempt to answer the following questions:

1. What is the ELF based topological definition of the hydrogen bond?

2. Is a hydrogen bonded complex a molecule or an assembly of molecules?

3. Is there a topological descriptor of the hydrogen bond strength?

4. Is it possible to provide a sub-classification of hydrogen bonds?

5. Is the topological approach predictive of the structure of the complex?

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Authors and Affiliations

  1. Laboratoire de Dynamique, Interactions et Réactivité (UMR-CNRS 7075), Université Pierre et Marie Curie, 4 Place Jussieu, 75252, Paris cédex, France

    M. E. Alikhani

  2. Laboratoire de Chimie Théorique (UMR-CNRS 7616), Université Pierre et Marie Curie, 4 Place Jussieu, 75252, Paris cédex, France

    F. Fuster & B. Silvi

Authors
  1. M. E. Alikhani
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  2. F. Fuster
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  3. B. Silvi
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Correspondence to B. Silvi.

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Alikhani, M.E., Fuster, F. & Silvi, B. What Can Tell the Topological Analysis of ELF on Hydrogen Bonding?. Struct Chem 16, 203–210 (2005). https://doi.org/10.1007/s11224-005-4451-z

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  • DOI: https://doi.org/10.1007/s11224-005-4451-z

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