A theoretical analysis of a classic example of supramolecular catalysis.
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.
Carlqvist
Peter
P
Institute of Chemical Research of Catalonia (ICIQ), Avgda. Països Catalans 16, 43007, Tarragona, Catalonia, Spain.
Maseras
Feliu
F