Murray, PM;
Bellany, F;
Benhamou, L;
Bučar, DK;
Tabor, AB;
Sheppard, TD;
(2015)
The application of design of experiments (DoE) reaction optimisation and solvent selection in the development of new synthetic chemistry.
Organic & Biomolecular Chemistry
, 14
pp. 2373-2384.
10.1039/c5ob01892g.
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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 SNAr reaction.
| Type: | Article |
|---|---|
| Title: | The application of design of experiments (DoE) reaction optimisation and solvent selection in the development of new synthetic chemistry |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1039/c5ob01892g |
| Publisher version: | http://dx.doi.org/10.1039/c5ob01892g |
| Language: | English |
| Additional information: | This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry |
| URI: | https://discovery-pp.ucl.ac.uk/id/eprint/1473972 |
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