Indirect nuclear spin-spin coupling constants and chemical shifts in norbornene-derivatives bearing boronic acid pinacol ester group
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Indirect nuclear spin-spin coupling constants and chemical shifts in norbornene-derivatives bearing boronic acid pinacol ester group. / Zarycz, M. N. C.; Provasi, Patricio F.; Vallejos, M. M.; Sauer, Stephan P. A.
I: Trends in Physical Chemistry, Bind 21, 12.2021, s. 41-54.Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › fagfællebedømt
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TY - JOUR
T1 - Indirect nuclear spin-spin coupling constants and chemical shifts in norbornene-derivatives bearing boronic acid pinacol ester group
AU - Zarycz, M. N. C.
AU - Provasi, Patricio F.
AU - Vallejos, M. M.
AU - Sauer, Stephan P. A.
PY - 2021/12
Y1 - 2021/12
N2 - 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.
AB - 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.
KW - Faculty of Science
KW - NMR
KW - spin-spin coupling constants
KW - chemical shifts
KW - density functional theory (DFT)
KW - Boranes
KW - norbornene
KW - pinacol
M3 - Journal article
VL - 21
SP - 41
EP - 54
JO - Trends in Physical Chemistry
JF - Trends in Physical Chemistry
SN - 0972-4435
ER -
ID: 286875498