Journal
ORGANIC & BIOMOLECULAR CHEMISTRY
Volume 14, Issue 8, Pages 2373-2384Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c5ob01892g
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Funding
- Engineering and Physical Sciences Research Council [EP/K001183/1]
- Engineering and Physical Sciences Research Council (EPSRC Dial-a-Molecule Network)
- UCL
- Engineering and Physical Sciences Research Council [EP/K004840/1, EP/J01432X/1, 1066561] Funding Source: researchfish
- EPSRC [EP/K004840/1, EP/J01432X/1] Funding Source: UKRI
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This article outlines the benefits of using 'Design of Experiments' (DoE) optimisation during the development of new synthetic methodology. A particularly important factor in the development of new chemical reactions is the choice of solvent which can often drastically alter the efficiency and selectivity of a process. Whilst solvent optimisation is usually done in a non-systematic way based upon a chemist's intuition and previous laboratory experience, we illustrate how optimisation of the solvent for a reaction can be carried out by using a 'map of solvent space' in a DoE optimisation. A new solvent map has been developed specifically for optimisation of new chemical reactions using principle component analysis (PCA) incorporating 136 solvents with a wide range of properties. The new solvent map has been used to identify safer alternatives to toxic/hazardous solvents, and also in the optimisation of an SNAr reaction.
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