The Journal of Organic Chemistry· 2015Q2
Beyond DP4: an Improved Probability for the Stereochemical Assignment of Isomeric Compounds using Quantum Chemical Calculations of NMR Shifts
- 1,324citations
- Q2SCImago
- 2015year
Short summary
A new DP4+ probability method, incorporating unscaled NMR data and higher-level quantum chemical calculations, significantly improves stereochemical assignment accuracy for challenging isomeric compounds.
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Key points
- Developed DP4+ probability method for stereochemical assignment using NMR chemical shifts.
- DP4+ incorporates unscaled NMR data and higher levels of theory in calculations.
- Achieved significant improvement in overall performance compared to the original DP4 method.
- Successfully assigned stereochemistry for 48 challenging isomeric compounds with accuracy and confidence.
AI-generated from the title and abstract; the full text is not read.
Abstract
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.
The authors' abstract, as published at the source. The Journal of Organic Chemistry, 2015 · DOI ↗
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Field: Spectroscopy
SpectroscopyChemistry