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