The design and development of new complexity generating chemical reactions is crucial towards developing sustainable molecular solutions to challenges we face in medicin and material science. We have recently developed a novel rearrangement reaction of substituted oxazoles and shown that this reaction enables convergent natural product synthesis. A preliminary mechanistic investigation of this reaction revealed a number of steps that can only be described accurately by high-level DFT and WFT calculations.
Here, we apply for CPU-time to derive a complete mechanistic model of this phenonium ion-like oxazole rearrangement. The results will provide the final part in finishing a manuscript based on this work.