Systematic Study into the Salt Formation of Functionalised Organic Substrates

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.