In-situ NMR-based methodology for screening and optimisation of heterogenised organocatalytic systems

The goal of this proposal is to develop and validate an in-situ Nuclear Magnetic Resonance (NMR)-based screening and optimisation methodology for heterogenised organocatalytic systems, able to monitor and evaluate catalyst activity, transport and surface interactions at a pore-scale level in such functionalised materials. Batch reaction studies combined with in-situ 1H and 13C NMR spectroscopy, diffusion and relaxation techniques will give new and exclusive insights into these systems by providing quantitative data on intra-pore kinetics, diffusion and adsorption, which will be able to direct catalyst formulation and reaction design by evaluating the controlling interactions and mass transport phenomena of the various reactant/solvent/product species within the pores of the heterogenised catalytic system, hence aid selection of optimal reaction parameters such as choice of suitable solvents, solid supports, pore size and type of linker to immobilise the organocatalyst on support. The validation of this methodology in heterogenised organocatalysis will be a significant step forward towards effective screening and development of these materials, which can be expanded to other related technologies using functionalised porous materials.

Planned Impact
The project will benefit stakeholders with impact in the following areas: (i) Industry and commercial sector; (ii) Outreach and engagement of scientific community; (iii) Environmental policy and the wider society; (iv) Training and skill development.

(i) Industry and commercial sector
Heterogenised organocatalysts, if properly implemented on an industrial scale, will contribute to reduce current costs to industry associated with the use of homogeneous catalysts, by reducing material and energy costs associated to expensive separation procedures and catalyst loss/disposal. In addition heterogenised organocatalysts can be used in packed-bed reactors for continuous operation, increasing productivity, allowing easier process control and decreasing maintenance level. The industrial exploitation will be maximised by a close collaboration with Johnson Matthey (JM), a leading catalyst and chemical company, which is fully supporting the proposal and will provide industrially relevant raw materials, technical expertise and guidance for industrial exploitation. Using the strong links of the PI's School with important pharmaceutical companies, such as AstroZeneca, GSK and Pfizer, with a high interest in fine chemicals, it will be possible to involve the wider industrial community.

(ii) Outreach and engagement of scientific community
The project covers various scientific areas, which will benefit several communities from organic to physical chemistry, from catalysis to spectroscopy; hence it represents a great opportunity for cross-disciplinary exchange of knowledge, which will be enabled by attending various UK and international conferences; visits and seminars across the UK and internationally through the network of external collaborator Prof Armando Carlone; organising a dedicated workshop supported by the IChemE Catalysis Special Interest Group (SIG).

(iii) Environmental policy and the wider society
This project will have a positive impact on both environment and the wider society. Developments in the area of heterogenised organocatalysts will be able to address many societal issues related to the chemical industry, such as reduction of waste and energy consumption, efficient use of resources as well as a decrease in the environmental footprint of chemical processes. The strong expertise of the PI's School in sustainability and corporate responsibility will provide an ideal platform for enhancing such impact. The project will reach people beyond those directly involved in it, including undergraduate students, through organisation of satellite research projects on sustainability and life cycle analysis of these processes; the wider public will be reached using the links and social media of the University for public engagement. The IChemE channels will be used to further promote project outcomes.

(iv) Training and skill development
The inter-disciplinary nature of the project will develop highly skilled scientists, who will gain a broad range of skills and knowledge. The people involved on this project will deal with a variety of disciplines, including materials science, catalysis, organic chemistry and spectroscopy, hence will acquire a broad set of skills as well as a multi-perspectives approach to scientific problems. The interaction with leading academics from different areas, most notably catalysis, NMR and organic synthesis, will contribute in developing important interface management and communication skills, which is paramount in the current scientific and technological landscape, whereby projects are often highly multi-disciplinary. The collaboration with JM will also benefit by providing the possibility to interact with the commercial sector, carry out research work in industrial facilities as well as developing important skills required by the industry. Hence, the project will develop highly skilled scientists with a broad range of knowledge, which will benefit the whole UK economy and R&D sector.