Ward, S. C., Hursthouse, M. B., Woods, D. C. and Lewis, S. M.,
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, .
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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