The optimal DFT approach in DP4 NMR structure analysis – pushing the limits of relative configuration elucidation-Reference-Cited by-同舟云学术

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

Published:2019 Issue:24 Volume:17 Page:5886-5890
ISSN:1477-0520
Container-title:Organic & Biomolecular Chemistry
language:en
Short-container-title:Org. Biomol. Chem.

Author:

Ermanis Kristaps¹²³⁴⁵^ORCID,Parkes Kevin E. B.⁶⁷⁸^ORCID,Agback Tatiana⁶⁷⁸⁹¹⁰^ORCID,Goodman Jonathan M.¹²³⁴⁵^ORCID

Affiliation:

1. Centre for Molecular Science Informatics

2. Department of Chemistry

3. University of Cambridge

4. Cambridge CB2 1EW

5. UK

6. Medivir AB

7. SE-141 22 Huddinge

8. Sweden

9. Department of Molecular Sciences

10. Swedish University of Agricultural Sciences

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.

Funder

Leverhulme Trust

Isaac Newton Trust

Publisher

Royal Society of Chemistry (RSC)

Subject

Organic Chemistry,Physical and Theoretical Chemistry,Biochemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2019/OB/C9OB00840C

Reference29 articles.

1. Computational Prediction of 1H and 13C Chemical Shifts: A Useful Tool for Natural Product, Mechanistic, and Synthetic Organic Chemistry

2. Walking in the woods with quantum chemistry – applications of quantum chemical calculations in natural products research

3. Assigning the Stereochemistry of Pairs of Diastereoisomers Using GIAO NMR Shift Calculation

4. Assigning Stereochemistry to Single Diastereoisomers by GIAO NMR Calculation: The DP4 Probability

5. Towards theory driven structure elucidation of complex natural products: mandelalides and coibamide A

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