Computational chemistry is used to study a 1,3-dipolar cycloaddition between an azide and an alkyne inside the macrocycle cucurbit[6]uril, in order to elucidate the catalytic function of a highly efficient supramolecular catalyst.
![A theoretical analysis of a classic example of supramolecular catalysis](https://www.iciq.org/wp-content/uploads/2014/03/A-theoretical-analysis_eng_noticies_articles_2007_33.gif)
Computational chemistry is used to study a 1,3-dipolar cycloaddition between an azide and an alkyne inside the macrocycle cucurbit[6]uril, in order to elucidate the catalytic function of a highly efficient supramolecular catalyst.