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Issue 8, 2012
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Investigating inclusion complexes using quantum chemical methods

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Quantum chemistry has firmly established itself as a reliable method for investigating present-day problems in biological and materials chemistry. Understanding inclusion complexes represents one of the cutting edges of simulation sciences. In this tutorial review, we focus on the role and composition of non-covalent interactions, which are essential when studying inclusion complexes. A selected set of recently developed pragmatic methods used to study inclusion complexes are then surveyed including e.g. dispersion corrected DFT, double-hybrid functionals and spin-component scaled MP2. Finally, three case studies are outlined: (a) endohedral fullerene complexes, (b) buckyball catcher and (c) resorcinarene capsule. These case studies were carefully chosen to help illustrate how one may accurately investigate inclusion complexes, at a modest computational cost, using state-of-the-art quantum chemical methods (67 references).

Graphical abstract: Investigating inclusion complexes using quantum chemical methods

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The article was received on 08 Sep 2011 and first published on 27 Jan 2012

Article type: Tutorial Review
DOI: 10.1039/C2CS15244D
Citation: Chem. Soc. Rev., 2012,41, 3119-3128
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    Investigating inclusion complexes using quantum chemical methods

    M. P. Waller, H. Kruse, C. Mück-Lichtenfeld and S. Grimme, Chem. Soc. Rev., 2012, 41, 3119
    DOI: 10.1039/C2CS15244D

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