Artículo
Indirect nuclear spin-spin coupling constants and chemical shifts in norbornene- derivatives bearing boronic acid pinacol ester group
Zarycz, Maria Natalia Cristina
; Provasi, Patricio Federico
; Vallejos, Margarita
; Sauer, Stephan P. A.
Fecha de publicación:
02/11/2021
Editorial:
Research Trends
Revista:
Trends in Physical Chemistry
ISSN:
0972-4435
Idioma:
Inglés
Tipo de recurso:
Artículo publicado
Clasificación temática:
Resumen
We have simulated the nuclear magnetic resonance (NMR) parameters of ten norbornene-derivativesbearing a boronic acid pinacol ester group. In particular, we have calculated the 13C and 1H chemicalshifts and proton-proton indirect nuclear spin-spin coupling constants in order to confirm or revisethe assignment of the measured NMR parameters. The calculations were carried out at the level ofdensity functional theory with the B3LYP exchange-correlation functional and the cc-pVTZ-J basisset, which is specially optimized for the calculation of NMR coupling constants. We found, that withthis level of theory one obtains good agreement with most of the experimental assignations. Thisapproach could be a useful tool to help in assignment of both chemical shifts and spin-spin couplingsconstants for mixture of diastereomers.
Palabras clave:
NMR
,
BORONATE
,
NUCLEAR SPIN-SPIN COUPLING CONSTANTS
,
DFT
Archivos asociados
Licencia
Identificadores
Colecciones
Articulos(IQUIBA-NEA)
Articulos de INSTITUTO DE QUIMICA BASICA Y APLICADA DEL NORDESTE ARGENTINO
Articulos de INSTITUTO DE QUIMICA BASICA Y APLICADA DEL NORDESTE ARGENTINO
Citación
Zarycz, Maria Natalia Cristina; Provasi, Patricio Federico; Vallejos, Margarita; Sauer, Stephan P. A.; Indirect nuclear spin-spin coupling constants and chemical shifts in norbornene- derivatives bearing boronic acid pinacol ester group; Research Trends; Trends in Physical Chemistry; 21; 2-11-2021; 41-54
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