Optimization of asymmetric dihydroxylation through optimal designed experiments

McNamara, C A, Woods, D C, Lewis, S M, Bradley, M and Frey, J G (2005) Optimization of asymmetric dihydroxylation through optimal designed experiments (School of Mathematics Technical Report, 386) Southampton, UK. University of Southampton, School of Mathematics 17pp.

Abstract

Many fields of chemistry are making increasing use of statistical design of experiment
methodologies to advance process optimization, to increase the understanding of
chemical processes and to provide an insight into mechanisms. In this paper a series
of experiments is reported which were designed to identify the optimal reaction
conditions for a Sharpless-type asymmetric dihydroxylation ligand that enhance
enantiomeric excess while achieving satisfactory levels of conversion. Seven factors
were investigated including choice of solvent, characterized by chemically relevant
descriptors, and choice of base. In order to accommodate the descriptors, computer-
generated optimal experiment designs were employed. Predictive statistical models
were built from the experimental data to gain an understanding of the reaction
mechanism as well as identifying optimal reaction conditions.

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Contributors

Author: D C Woods

Author: J G Frey

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