Beyond DP4: an Improved Probability for the Stereochemical Assignment of Isomeric Compounds using Quantum Chemical Calculations of NMR Shifts

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

doi:10.1021/acs.joc.5b02396

Public

Beyond DP4: an Improved Probability for the Stereochemical Assignment of Isomeric Compounds using Quantum Chemical Calculations of NMR Shifts

Published in The Journal of Organic Chemistry • Nov 18, 2015

Authors:

Nicolás Grimblat

Marı́a M. Zanardi

Ariel M. Sarotti

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 mo...

Subject

Chemical shift

Quantum chemical

Chemistry

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