The optimal DFT approach in DP4 NMR structure analysis - pushing the limits of relative configuration elucidation.
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Publication Date
2019-06Journal Title
Organic & biomolecular chemistry
ISSN
1477-0520
Publisher
Royal Society of Chemistry
Volume
17
Issue
24
Pages
5886-5890
Language
eng
Type
Article
This Version
AM
Physical Medium
Print-Electronic
Metadata
Show full item recordCitation
Ermanis, K., Parkes, K. E., Agback, T., & Goodman, J. (2019). The optimal DFT approach in DP4 NMR structure analysis - pushing the limits of relative configuration elucidation.. Organic & biomolecular chemistry, 17 (24), 5886-5890. https://doi.org/10.1039/c9ob00840c
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-empiri- cal, 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.
Sponsorship
Medivir, Leverhulme Trust and Isaac Newton Trust
Funder references
Isaac Newton Trust (17.08(D))
Leverhulme Trust (ECF-2017-255)
Identifiers
External DOI: https://doi.org/10.1039/c9ob00840c
This record's URL: https://www.repository.cam.ac.uk/handle/1810/293319
Rights
All rights reserved