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Optimization of asymmetric dihydroxylation through optimal designed experiments

Optimization of asymmetric dihydroxylation through optimal designed experiments
Optimization of asymmetric dihydroxylation through optimal designed experiments
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.
386
University of Southampton, School of Mathematics
McNamara, C A
1662d70e-32dd-428d-851a-907a648ef863
Woods, D C
ae21f7e2-29d9-4f55-98a2-639c5e44c79c
Lewis, S M
a69a3245-8c19-41c6-bf46-0b3b02d83cb8
Bradley, M
6db08809-482e-47d3-a925-a3f1661d2d38
Frey, J G
ba60c559-c4af-44f1-87e6-ce69819bf23f
McNamara, C A
1662d70e-32dd-428d-851a-907a648ef863
Woods, D C
ae21f7e2-29d9-4f55-98a2-639c5e44c79c
Lewis, S M
a69a3245-8c19-41c6-bf46-0b3b02d83cb8
Bradley, M
6db08809-482e-47d3-a925-a3f1661d2d38
Frey, J G
ba60c559-c4af-44f1-87e6-ce69819bf23f

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.

Record type: Monograph (Project Report)

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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Published date: 2005
Organisations: Statistics

Identifiers

Local EPrints ID: 15827
URI: http://eprints.soton.ac.uk/id/eprint/15827
PURE UUID: 81bda0ea-49c3-4dda-a166-48990f4338cc
ORCID for D C Woods: ORCID iD orcid.org/0000-0001-7648-429X
ORCID for J G Frey: ORCID iD orcid.org/0000-0003-0842-4302

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Date deposited: 06 Jun 2005
Last modified: 12 Dec 2021 03:11

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Contributors

Author: C A McNamara
Author: D C Woods ORCID iD
Author: S M Lewis
Author: M Bradley
Author: J G Frey ORCID iD

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