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. In, Cox, S. J. (ed.) Proceedings of UK e-Science All Hands Meeting. UK e-Science All Hands Meeting , Engineering and Physical Sciences Research Council, 208-211.

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Description/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.

Item Type: Book Section
ISBNs: 1904425119 (hardback)
Subjects: Q Science > QD Chemistry
Q Science > QA Mathematics
H Social Sciences > HA Statistics
Divisions: University Structure - Pre August 2011 > School of Mathematics
University Structure - Pre August 2011 > Southampton Statistical Sciences Research Institute
University Structure - Pre August 2011 > School of Mathematics > Statistics
University Structure - Pre August 2011 > School of Chemistry
ePrint ID: 15855
Date Deposited: 06 Jun 2005
Last Modified: 27 Mar 2014 18:06
Publisher: Engineering and Physical Sciences Research Council
URI: http://eprints.soton.ac.uk/id/eprint/15855

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