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Small molecule
CB[n] chemistry

CB[n]s have been used as molecular receptors for a wide range of guest molecules, including ions, small organic molecules, peptides, drug molecules and proteins. 

Our research in this area started from understanding the fundamentals of CB[n] host guest binding and has evolved to the development of new binding modes, self-reporting complexes, catalysis, energy transfer and formation of mechanically interlocked structures for molecular electronics. 

We have been driven to understand the fundamental driving forces behind CB[n] host-guest complexation. This has included understanding the enthalpic and entropic contribtuions to the overall binding affinites, how molecular recognition processes differ in the gas phase and what binding modes and interactions are there still left to discover. We are now using AI and ML methodogies to help predict binding interactions, stoichiometry and properties of CB[n] host-guest complexes.


CB[n] macrocycles, in particular the larger CB[7] and CB[8] homologues have been shown to interact with amino acids and form host-guest complexes. We have explored how we can use this molecular recognition to study a range of processes include peptide aggregation key to understanding neurodegenerative diseases such as Alzheimer's, detection of peptide biomarkers in urine as well as using for stablisation of insulin for Type II Diabetes treatment.


Optically active CB[n] complexes

As part of our studies on fundamental CB[n] chemistry, we recently introduced a new family of optically active guest molecules - extended viologens. We have developed a library of these molecules and tuned their optical properties and through structural control. These guest are encapsulated within CB[8] in a novel 2:2 binding mode which has created a robust pathway to the formation of discrete dimers in 'locked' configurations. These dimers can then undergo energy transfer processes which can be monitored in real time showing unrivaled efficiencies. 


The mono-functionalisation of CB[n] macrocycles at the perphiery is a longstanding synthetic challenege within the field. A single point attachment on the exterior of the macrocycle would enable conjugation to polymeric backbones, colloids and surfaces. We have reported methodologies for the monofunctionalisation of both CB[6] and CB[7] macrocycles.


We have utilised CB[n] macrocycles to encapsulate chemical species in an highly organised manner to facilitate catalytic transformations. These assemblies can exhibit unique reactivity, improved selectivity, and efficiency compared to traditional molecular catalysts opening new avenues for sustainable and greener chemical processes.


Mechanically interlocked CB[n] structures

Mechanically interlocked molecular (MIM) architectures have potential for the development of molecular machines, sensors, supramolecular materials, and eletronics. We have developed both rotaxanes and catenanes MIMs with CB[n] macrocycles to immobilise guests onto either surface substrates or nanoparticle surfaces. The concept has also be extended  to entrap CB[8] at significantly higher concentrations within a polymer network. These nanostructures have many advantages for example, when employed as sensors they exhibit high sensitivity and selectivity. We envision further applications of these structures in nanotechnology, information storage and molecular-scale electronics.

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