Surprising solvent-induced structural rearrangements in large [N···I+···N] halogen-bonded supramolecular capsules: an ion mobility-mass spectrometry study.
Ulrike WarzokMateusz MarianskiWaldemar HoffmannLotta TurunenKari T RissanenKevin PagelChristoph A SchalleyPublished in: Chemical science (2018)
Coordinative halogen bonds have recently gained interest for the assembly of supramolecular capsules. Ion mobility-mass spectrometry and theoretical calculations now reveal the well-defined gas-phase structures of dimeric and hexameric [N···I+···N] halogen-bonded capsules with counterions located inside their cavities as guests. The solution reactivity of the large hexameric capsule shows the intriguing solvent-dependent equilibrium between the hexamer and an unprecedented pentameric [N···I+···N] halogen-bonded capsule, when the solvent is changed from chloroform to dichloromethane. The intrinsic flexibility of the cavitands enables this novel structure to adopt a pseudo-trigonal bipyramidal geometry with nine [N···I+···N] bonds along the edges and two pyridine binding sites uncomplexed.
Keyphrases
- mass spectrometry
- ionic liquid
- liquid chromatography
- high resolution
- molecular dynamics
- molecular dynamics simulations
- high performance liquid chromatography
- gas chromatography
- capillary electrophoresis
- solar cells
- diabetic rats
- energy transfer
- density functional theory
- tandem mass spectrometry
- endothelial cells
- gene expression
- monte carlo