Issue 24, 2019

The optimal DFT approach in DP4 NMR structure analysis – pushing the limits of relative configuration elucidation

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.

Graphical abstract: The optimal DFT approach in DP4 NMR structure analysis – pushing the limits of relative configuration elucidation

Supplementary files

Article information

Article type
Communication
Submitted
11 Agd 2019
Accepted
20 Cax 2019
First published
29 Cax 2019

Org. Biomol. Chem., 2019,17, 5886-5890

The optimal DFT approach in DP4 NMR structure analysis – pushing the limits of relative configuration elucidation

K. Ermanis, K. E. B. Parkes, T. Agback and J. M. Goodman, Org. Biomol. Chem., 2019, 17, 5886 DOI: 10.1039/C9OB00840C

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