title: Beyond DP4: an Improved Probability for the Stereochemical Assignment of Isomeric Compounds using Quantum Chemical Calculations of NMR Shifts.
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.
authors.affiliation: Instituto de Química Rosario (CONICET), Facultad de Ciencias Bioquímicas y Farmacéuticas, Universidad Nacional de Rosario , Suipacha 531, Rosario 2000, Argentina.
authors.forename: Nicolás
authors.initials: N
authors.lastname: Grimblat
authors.affiliation: Instituto de Química Rosario (CONICET), Facultad de Ciencias Bioquímicas y Farmacéuticas, Universidad Nacional de Rosario , Suipacha 531, Rosario 2000, Argentina.|Facultad de Química e Ingeniería "Fray Rogelio Bacón", Pontificia Universidad Católica Argentina , Av. Pellegrini 3314, Rosario 2000, Argentina.
authors.forename: María M
authors.initials: MM
authors.lastname: Zanardi
authors.affiliation: Instituto de Química Rosario (CONICET), Facultad de Ciencias Bioquímicas y Farmacéuticas, Universidad Nacional de Rosario , Suipacha 531, Rosario 2000, Argentina.
authors.forename: Ariel M
authors.initials: AM
authors.lastname: Sarotti