NMR spectra and mechanistic study of a Au(III) catalyst
Title: NMR spectra and mechanistic study of a Au(III) catalyst
SNIC Project: SNIC 2020/13-24
Project Type: SNIC Small Compute
Principal Investigator: Stefano Battaglia <stefano.battaglia@kemi.uu.se>
Affiliation: Uppsala universitet
Duration: 2020-03-27 – 2021-01-01
Classification: 10407
Keywords:

Abstract

The main purpose of this project is to run DFT calculations using gaussian 16 for a collaboration with experimental groups in Uppsala and abroad (Norway). These will be mainly simulation of NMR spectra, and a mechanistic study for a Au(III) catalyst. Furthermore, given my involvement in the development of methodologies in the open source software OpenMolcas, I will also occasionally run calculations with OpenMolcas (which will be compiled in my home). Typical wall times for single calculations are up to a day or two, depending on the molecular structure and input parameters. Usually using either an entire node, sometime less, if the molecules is especially small.