Investigating inclusion complexes using quantum chemical methods

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 compositi...

Full description

Saved in:
Bibliographic Details
Published in:Chemical Society reviews 2012-01, Vol.41 (8), p.3119-3128
Main Authors: Waller, Mark P, Kruse, Holger, Mück-Lichtenfeld, Christian, Grimme, Stefan
Format: Article
Language:English
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary: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).
ISSN:0306-0012
1460-4744
DOI:10.1039/c2cs15244d