TY  - JOUR
N1  - This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
TI  - The application of design of experiments (DoE) reaction optimisation and solvent selection in the development of new synthetic chemistry
AV  - public
SP  - 2373
VL  - 14
Y1  - 2015/12/24/
EP  - 2384
JF  - Organic & Biomolecular Chemistry
A1  - Murray, PM
A1  - Bellany, F
A1  - Benhamou, L
A1  - Bu?ar, DK
A1  - Tabor, AB
A1  - Sheppard, TD
N2  - 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.
ID  - discovery1473972
UR  - http://dx.doi.org/10.1039/c5ob01892g
SN  - 1477-0539
ER  -