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Org Biomol Chem. 2016 Feb 28;14(8):2373-84. doi: 10.1039/c5ob01892g. Epub 2015 Dec 24.

The application of design of experiments (DoE) reaction optimisation and solvent selection in the development of new synthetic chemistry.

Author information

1
Paul Murray Catalysis Consulting Ltd, 67 Hudson Close, Yate, BS37 4NP, UK. paul.murray@catalysisconsulting.co.uk.

Abstract

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 S(N)Ar reaction.

PMID:
26699438
DOI:
10.1039/c5ob01892g

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