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Beyond DP4: an Improved Probability for the Stereochemical Assignment of Isomeric Compounds using Quantum Chemical Calculations of NMR Shifts
Open accessAbstract
The DP4 probability is one of the most sophisticated and popular approaches for the stereochemical assignment of organic molecules using GIAO NMR chemical shift calculations when only one set of experimental data is available. In order to improve the performance of the method, we have developed a modified probability (DP4+), whose main differences from the original DP4 are the inclusion of unscaled data and the use of higher levels of theory for the NMR calculation procedure. With these modifications, a significant improvement in the overall performance was achieved, providing accurate and confident results in establishing the stereochemistry of 48 challenging isomeric compounds.
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Cites
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Assigning Stereochemistry to Single Diastereoisomers by GIAO NMR Calculation: The DP4 Probability
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Cited by
Revision of the Structure of Acremine P from a Marine-Derived Strain of Acremonium persicinum
Garson, M., Hehre, W., Pierens, G., & Suciati (2017) · Molecules · doi:10.3390/molecules22040521 · Cited by 15
Park, I., Park, K., Lee, H.-S., Hong, S.-M., Sriramulu, D. K., Hwang, H., Song, S., Baek, J. G., Kim, D. H., Kim, S. Y., et al. (2023) · ACS Omega · doi:10.1021/acsomega.3c02421 · Cited by 11
Metadata
- Authors
- Grimblat, N., Zanardi, M. M., & Sarotti, A. M.
- Venue
- The Journal of Organic Chemistry
- Publisher
- American Chemical Society (ACS)
- Published
- 2015-12-10
- Volume
- 80
- Issue
- 24
- Pages
- 12526-12534
- ISSN
- 0022-3263 (ISSN-L)
- 1520-6904
- OpenAlex
- W2431218509
- Cited by
- 1,351
- References
- 23
- FWCI
- 11.04
- Type
- journal article
- Language
- en
- Open access
- green
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- Grimblat, N., Zanardi, M. M., & Sarotti, A. M. (2015). Beyond DP4: an Improved Probability for the Stereochemical Assignment of Isomeric Compounds using Quantum Chemical Calculations of NMR Shifts. The Journal of Organic Chemistry. https://doi.org/10.1021/acs.joc.5b02396
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.
