There are recognised deficiencies in the current pool of reaction data which are hindering the progress of synthetic chemistry towards becoming a predictive science. Over a century of synthesis has yielded a vast library of reactions but there is a pressing need for more comprehensive data sets which include negative results, multiple time-point reaction data, and interoperable synthesis procedures. The Centre for Rapid Online Analysis of Reaction (ROAR) is a new facility which brings together high-throughput (HT) batch and flow reactor platforms, in-situ analytic technologies, and automation expertise to enable data-centric research in synthesis. In this talk we will present an exploration of the catalytic reductive amination reaction using the full capabilities of the ROAR facility.<br/><br/>In our approach HT robotic batch reactor platforms are utilised to screen a range of heterogeneous catalysts for activity and selectivity in reductive amination reactions. Active catalysts discovered during the screening are subsequently transferred to parallel batch reactors and packed bed flow reactors, with automated sampling capabilities and Design of Experiments (DoE) approaches utilised to optimise reactions. HT techniques are then employed to rapidly map out the relationship between substrate scope and reaction conditions. Automated batch and flow reactors are employed throughout the process to provide a high level of consistency in synthetic manipulations, and to provide a complete and machine-readable record.<br/><br/>The reductive amination reaction is the first system to be studied comprehensively in ROAR, but we will apply these techniques more widely in our ambition to develop quality data sets for other chemical transformations. The advanced capabilities of the ROAR facility are available, through open calls for proposals, to researchers with an interest in the data-rich exploration of chemical synthesis.

Data-driven exploration of the catalytic reductive amination reaction

2019 Fall National Meeting

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