Autonomous mobile robots for exploratory synthetic chemistry.

Autonomous laboratories can accelerate discoveries in chemical synthesis, but this requires automated measurements coupled with reliable decision-making. Most autonomous laboratories involve bespoke automated equipment, and reaction outcomes are often assessed using a single, hard-wired characterization technique. Any decision-making algorithms must then operate using this narrow range of characterization data.

Dynamic and solid-state behaviour of bromoisotrianglimine.

Solid-state materials formed from discrete imine macrocycles have potential in industrial separations, but dynamic behaviour during both synthesis and crystallisation makes them challenging to exploit. Here, we explore opportunities for structural control by investigating the dynamic nature of a C-5 brominated isotrianglimine in solution and under crystallisation conditions. In solution, the equilibrium between the [3 + 3] and the less reported [2 + 2] macrocycle was investigated, and both macrocycles were fully characterised.

Exploration of the polymorphic solid-state landscape of an amide-linked organic cage using computation and automation.

Organic cages can possess complex, functionalised cavities that make them promising candidates for synthetic enzyme mimics. Conformationally flexible, chemically robust structures are needed for adaptable guest binding and catalysis, but rapidly exchanging systems are difficult to resolve in solution. Here, we use low-cost calculations and high-throughput crystallisation to identify accessible conformers of a recently reported organic cage by 'locking' them in the solid state.