Sequential Formation of Heteroternary Cucurbit[10]uril (CB[10]) Complexes

The globular and monocationic guest molecule trimethyl-azaphosphatrane (AZAP, a protonated Verkade superbase) was shown to form a host:guest 1 : 1 complex with the cucurbit[10]uril (CB[10]) macrocycle in water. Molecular dynamics calculations showed that CB[10] adopts an 8-shape with AZAP occupying the majority of the internal space, CB[10] contracting around AZAP and leaving a significant part of the cavity unoccupied. This residual space was used to co-include planar and monocationic co-guest (CG) molecules, affording heteroternary CB[10].AZAP.CG complexes potentially opening new perspectives in supramolecular chemistry.

Automated summary

The guest molecule trimethyl-azaphosphatrane (AZAP) forms a 1:1 complex with the macrocycle cucurbit[10]uril (CB[10]) in water. Molecular dynamics calculations reveal that CB[10] adopts an 8-shape and contracts around AZAP, leaving some unoccupied space. This residual space can be used to include co-guest molecules, potentially opening new perspectives in supramolecular chemistry.