Abstract
To understand the reaction network responsible for the observed oscillations in pH and heat of reaction in the PdI2-catalyzed carbonylation of phenylacetylene, the reaction was reduced to a number of subsystems to be studied separately. This study focuses on the subsystem that converts substrate to products. Experiments followed the pH, reactant consumption, and product formation. Results uncovered the influence of trace water on product distribution while the reactant addition sequence affected phenylacetylene conversion. Modeling the experimental observations enabled the proposal of a reaction network for this subsystem and the proposal of a prospective theory behind the oscillatory behavior. The results from this study are significant for the optimization of industrial carbonylation processes.
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