The optimal DFT approach in DP4 NMR structure analysis - pushing the limits of relative configuration elucidation.
Accepted version
Peer-reviewed
Repository URI
Repository DOI
Change log
Authors
Ermanis, Kristaps https://orcid.org/0000-0001-9703-8758
Parkes, Kevin EB https://orcid.org/0000-0001-9515-0084
Agback, Tatiana https://orcid.org/0000-0003-1325-6024
Goodman, Jonathan M https://orcid.org/0000-0002-8693-9136
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.
Description
Keywords
0802 Computation Theory and Mathematics
Journal Title
Org Biomol Chem
Conference Name
Journal ISSN
1477-0520
1477-0539
1477-0539
Volume Title
17
Publisher
Royal Society of Chemistry (RSC)
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All rights reserved
Sponsorship
Isaac Newton Trust (17.08(D))
Leverhulme Trust (ECF-2017-255)
Leverhulme Trust (ECF-2017-255)
Medivir, Leverhulme Trust and Isaac Newton Trust