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

Grimblat, Nicolás; Zanardi, María M; Sarotti, Ariel M

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

Afiliação

Grimblat N; Instituto de Química Rosario (CONICET), Facultad de Ciencias Bioquímicas y Farmacéuticas, Universidad Nacional de Rosario , Suipacha 531, Rosario 2000, Argentina.
Zanardi MM; Instituto de Química Rosario (CONICET), Facultad de Ciencias Bioquímicas y Farmacéuticas, Universidad Nacional de Rosario , Suipacha 531, Rosario 2000, Argentina.
Sarotti AM; Facultad de Química e Ingeniería "Fray Rogelio Bacón", Pontificia Universidad Católica Argentina , Av. Pellegrini 3314, Rosario 2000, Argentina.

J Org Chem ; 80(24): 12526-34, 2015 Dec 18.

Article em En | MEDLINE | ID: mdl-26580165

RESUMO

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.

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Revista: J Org Chem Ano de publicação: 2015 Tipo de documento: Article País de afiliação: Argentina País de publicação: Estados Unidos

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