The CHAMPION project has developed a tool for understanding and optimising chemical reactions, so that they can be made safer and more environmentally friendly. This tool is freely available to chemistry researchers who can use it to fine-tune their reactions, select an appropriate solvent, and calculate green chemistry metrics.
Reaction monitoring is commonly used to understand chemical processes before devising an approach to increase efficiency and reduce hazards and waste. Various strategies are employed, including catalysis, solvent substitution, and changing basic reaction parameters such as concentration and temperature. Instead of pursuing separate avenues for reaction optimisation, the aza-Michael chemistry developed in the CHAMPION project has been used to aid the design of a tool that brings together reaction kinetics, solvent effects, green solvents and green chemistry metrics. Freely available as a spreadsheet, experimental reactant conversions are transformed into a thorough kinetic analysis, from which solvent effects can be deduced and yields can be predicted at a given time and temperature. The spreadsheet can also recommend greener, high-performance solvents, and calculate green chemistry metrics.
The accuracy of this tool was tested with examples of previously published chemistry from the University of York, including CHAMPION results. Higher-yielding combinations of solvents, reactant concentrations and temperatures were designed to reduce waste and achieve the desired quantity of product within a short period of time. In one example, a yield of 20% was improved to 80%, and the reaction mass efficiency (RME) increased from 18% to 47% (see diagram).
A publication describing the development and purpose of the tool is available with open access in Molecules.
The reaction optimiser spreadsheet is available at https://doi.org/10.5281/zenodo.7267827.
A video demonstrating how to use the spreadsheet is available from our YouTube channel.