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Título : | Redefining the Impact of Boltzmann Analysis in the stereochemical assignment of polar and flexible molecules by NMR calculations | Autor : | Zanardi, María Marta Marcarino, Maribel O. Sarotti, Ariel M. |
Palabras clave : | MOLECULAS; RESONANCIA MAGNETICA NUCLEAR | Fecha de publicación : | 2019 | Editorial : | American Chemical Society | Cita : | Zanardi, M.M., Marcarino, M.O., Sarotti, A. M. Redefining the Impact of Boltzmann Analysis in the Stereochemical Assignment of Polar and Flexible Molecules by NMR Calculations [en línea]. En: Organic Letters. 2019, 22 (1). Disponible en: https://repositorio.uca.edu.ar/handle/123456789/14710 | Resumen : | Abstract: The in silico assignment of polyhydroxylated compounds represents a major challenge given the thus far unsolved problem of inappropriate description of the conformational amplitudes. Herein, we report a conceptually novel stochastic approach based on the creation and evaluation of random artificial ensembles, which could provide a new paradigm for computing NMR properties of flexible molecules. The strategy was successfully tested under the DP4/DP4+ platforms using a large set of compounds belonging to the hyacinthacine family. | URI : | https://repositorio.uca.edu.ar/handle/123456789/14710 | Disciplina: | QUIMICA | DOI: | 10.1021/acs.orglett.9b03866 | Derechos: | info:eu-repo/semantics/closedAccess |
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redefining-impac-boltzmann.pdf | 1,86 MB | Adobe PDF |
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