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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

Nicolás Grimblat, Marı́a M. Zanardi, Ariel M. Sarotti

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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Field: Spectroscopy

SpectroscopyChemistry