Indirect nuclear spin-spin coupling constants and chemical shifts in norbornene-derivatives bearing boronic acid pinacol ester group

M. NATALIA C. ZARYCZ; PATRICIO F. PROVASI; M. MARGARITA VALLEJOS; STEPHAN P. A. SAUER

Trends in Physical Chemistry

Research Trends

Lugar: Kerala; Año: 2021 vol. 21 p. 41 - 54

0972-4435

We simulated the nuclear magnetic resonance (NMR) parameters of ten norbornene-derivatives bearing a boronic acid pinacol ester group. In particular, we calculated the 13C and 1H chemical shifts and proton-proton indirect nuclear spin-spin coupling constants in order to confirm or revise the assignment of the measured NMR parameters. The calculations were carried out at the level of density functional theory (DFT) with the B3LYP exchange-correlation functional and the cc-pVTZ-J basis set, which is specially optimized for the calculation of NMR coupling constants. We found, that with this level of theory one obtains good agreement with most of the experimental assignations. This approach could be a useful tool to help in assignment of both chemical shifts and spin-spin coupling constants for mixture of diastereomers.