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Computer-aided supramolecular chemistry

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Computer-aided supramolecular chemistry

Authors : Alexandre A. VARNEK, Georges WIPFF, Bernard DIETRICH, Jean-Marie LEHN, Elena V. BOLDYREVA

Publication date: July 10, 2002 | Lire en français

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3. Conclusion

In this article, we present a few examples of how the SC-WEB computer program can be used to introduce and illustrate supramolecular chemistry concepts. It offers many other possibilities, such as :

  • analysis of the topological characteristics of cryptands, spherands, cryptospherands ;

  • coordination and arrangement of transition cations in multicomponent systems (helicates, catenates, grids, etc.);

  • analysis of the structures of polynuclear cryptates or analysis of the complementarity of hydrogen bonds in the self-assembly of supramolecular polymers.

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