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
2003
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
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.
.
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
Catalogue record
Date deposited: 06 Jun 2005
Last modified: 16 Mar 2024 03:14
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Contributors
Author:
S. C. Ward
Author:
S. M. Lewis
Editor:
S. J. Cox
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