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Kinetic modeling of multi-step transformations using sequential dynamic flow experiments
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DOI：10.1039/D5RE00306G.png)
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Abstract
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In this paper; we present the development of a kinetic model for multi-step transformations; comprising of a Paal–Knorr pyrrole reaction followed by a nucleophilic aromatic substitution within a continuous-flow process; utilizing data obtained from sequential dynamic flow experiments. The reaction networks were fitted to achieve successful parameter estimation (7 parameters in total) with a R2 of 0.974 for the desired Paal–Knorr product and a R2 of 0.998 for the nucleophilic aromatic substitution product. Model validation based on dynamic flow experiments was extended beyond the previously explored experimental space. In silico simulation involving a threefold higher concentration of the nucleophile than previously studied resulted in approximately 7% model predicted difference to the experimental results.
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