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Systematic study into the salt formation of functionalised organic substrates

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. 4 pp, pp. 208-211.

Record type: Conference or Workshop Item (Paper)


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, 2003-09-02 - 2003-09-04
Organisations: Statistics


Local EPrints ID: 15855
ISBN: 1904425119
PURE UUID: c62ddb3e-8d52-4c2c-b1fb-ea60b0c19a68

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Date deposited: 06 Jun 2005
Last modified: 17 Jul 2017 16:45

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