SNIC SUPR
DFT exploration of a novel phenonium ion-like oxazole rearrangement
Dnr:

SNIC 2019/3-675

Type:

SNIC Medium Compute

Principal Investigator:

Daniel Strand

Affiliation:

Lunds universitet

Start Date:

2020-01-01

End Date:

2021-01-01

Primary Classification:

10405: Organic Chemistry

Allocation

Abstract

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.