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Systematic study into the salt formation of functionalised organic substrates

Systematic study into the salt formation of functionalised organic substrates
Systematic study into the salt formation of functionalised organic substrates
The objective of this ongoing work is to perform a detailed systematic study of organic salt formation through a series of designed experiments. We have identified a set of descriptors that describe molecular properties relevant to salt formation. For the initial experiments, a collection of salt forming acids have been assembled using the Cambridge Structural Database and their descriptor values have been calculated. These acids define a chemical space from which the compounds for the first experiments can be chosen. The experiments aim to explore this chemical space whilst building statistical models that will allow a better understanding of how the descriptors affect salt formation.
Salt selection, descriptors, experimental design
208-211
Engineering and Physical Sciences Research Council
Ward, S. C.
0480d245-5298-4a0f-8765-20ed57ae4099
Hursthouse, M. B.
57a2ddf9-b1b3-4f38-bfe9-ef2f526388da
Woods, D. C.
ae21f7e2-29d9-4f55-98a2-639c5e44c79c
Lewis, S. M.
a69a3245-8c19-41c6-bf46-0b3b02d83cb8
Cox, S. J.
Ward, S. C.
0480d245-5298-4a0f-8765-20ed57ae4099
Hursthouse, M. B.
57a2ddf9-b1b3-4f38-bfe9-ef2f526388da
Woods, D. C.
ae21f7e2-29d9-4f55-98a2-639c5e44c79c
Lewis, S. M.
a69a3245-8c19-41c6-bf46-0b3b02d83cb8
Cox, S. J.

Ward, S. C., Hursthouse, M. B., Woods, D. C. and Lewis, S. M. (2003) Systematic study into the salt formation of functionalised organic substrates. Cox, S. J. (ed.) In Proceedings of UK e-Science All Hands Meeting. Engineering and Physical Sciences Research Council. pp. 208-211 .

Record type: Conference or Workshop Item (Paper)

Abstract

The objective of this ongoing work is to perform a detailed systematic study of organic salt formation through a series of designed experiments. We have identified a set of descriptors that describe molecular properties relevant to salt formation. For the initial experiments, a collection of salt forming acids have been assembled using the Cambridge Structural Database and their descriptor values have been calculated. These acids define a chemical space from which the compounds for the first experiments can be chosen. The experiments aim to explore this chemical space whilst building statistical models that will allow a better understanding of how the descriptors affect salt formation.

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Published date: 2003
Venue - Dates: UK e-Science All Hands Meeting, , Nottingham, United Kingdom, 2003-09-02 - 2003-09-04
Keywords: Salt selection, descriptors, experimental design

Identifiers

Local EPrints ID: 15851
URI: http://eprints.soton.ac.uk/id/eprint/15851
PURE UUID: 73a00148-7b62-40c4-90e0-cc380cf86b94
ORCID for D. C. Woods: ORCID iD orcid.org/0000-0001-7648-429X

Catalogue record

Date deposited: 06 Jun 2005
Last modified: 16 Mar 2024 03:14

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Contributors

Author: S. C. Ward
Author: D. C. Woods ORCID iD
Author: S. M. Lewis
Editor: S. J. Cox

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