Artículos de revistas
Beyond DP4: An Improved Probability for the Stereochemical Assignment of Isomeric Compounds using Quantum Chemical Calculations of NMR Shifts
Fecha
2015-11Registro en:
Grimblat, Nicolas; Zanardi, Maria Marta; Sarotti, Ariel Marcelo; Beyond DP4: An Improved Probability for the Stereochemical Assignment of Isomeric Compounds using Quantum Chemical Calculations of NMR Shifts; American Chemical Society; Journal of Organic Chemistry; 80; 24; 11-2015; 12526-12534
0022-3263
CONICET Digital
CONICET
Autor
Grimblat, Nicolas
Zanardi, Maria Marta
Sarotti, Ariel Marcelo
Resumen
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.