Agback, Tatiana
- Department of Molecular Sciences, Swedish University of Agricultural Sciences
- Medivir AB
Research article2019Peer reviewedOpen access
The optimal DFT approach in DP4 NMR structure analysis - pushing the limits of relative configuration elucidation
Ermanis, Kristaps; Parkes, Kevin E. B.; Agback, Tatiana; Goodman, Jonathan M.
Abstract
What computational methods should be used to achieve the most reliable result in computational structure elucidation? A study on the effect of quality and quantity of geometries on computational NMR structure elucidation performance is reported. Semi-empirical, HF and DFT methods were explored, and B3LYP optimized geometries in combination with mPW1PW91 shifts and M06-2X conformer energies was found to be best. The required number of conformers considered has also been investigated, as well as several methods for the reduction of this number. Clear guidelines for the best computational NMR structure elucidation methods for different levels of available computing power are provided.
Published in
Organic and Biomolecular Chemistry
2019, Volume: 17, number: 24, pages: 5886-5890
Publisher: ROYAL SOC CHEMISTRY
SLU Authors
UKÄ Subject classification
Organic Chemistry
Publication identifier
DOI: https://doi.org/10.1039/c9ob00840c
Permanent link to this page (URI)
https://res.slu.se/id/publ/100788