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

Chunyang LiAnne-Doriane ManickYuxi ZhaoFengbo LiuBastien ChateletRoselyne RosasDidier SiriDidier GigmesValerie MonnierLaurence CharlesJulie BroggiSimin LiuAlexandre MartinezAnthony KermagoretDavid Bardelang
Published in: Chemistry (Weinheim an der Bergstrasse, Germany) (2022)
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.
Keyphrases
  • molecular dynamics
  • density functional theory
  • water soluble
  • molecular dynamics simulations
  • energy transfer