The prediction of the behaviour of borylated molecules in the context of their utility is hindered by the scarcity of physical organic data to parameterise the requisite computational methodologies. This fundamentally limits the informed design and optimisation of the biological, chemical, and materials applications of these species.

In our Underlying Research Platform we are generating coherent experimental datasets on the kinetics and thermodynamics of solvation and solvolysis, oligomerisation, esterification, oxidation, protodeboronation, partitioning, and transport of borylated compounds. This is being combined with new physical/computational tools to allow the accurate prediction and control of the speciation, reactivity, and stability of a range of borylated compounds in relevant media. It also allows us to establish the factors that control the behaviour of substituents that surround the boron centre, in trigonal and tetrahedral geometries, and understand and predict how these impact the borylated entity as a whole.

We are studying the interconversion of a wide range of organoboranes with their derivatives, using an extensive library of substituents, and applying this data to implement logical and extensive (re)parametrisation and refinement of computational methods. We are also conducting detailed mechanistic investigations into oligomerisation, oxidation and protodeboronation, across a range of borylated species, in a wide range of media.  The newly parameterised computational methods are being tailored for physical and pharmacological property prediction, reaction mechanism elucidation, and photophysical property prediction.