A joint theoretical and experimental investigation on the C-13 and H-1 NMR chemical shifts of coumarin derivatives
(2010) Theoretical Chemistry Accounts : theory, computation and modeling — Vol. 125, n° 3-6, p. 461-470 (2010)
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- Abstract
- H-1 and C-13 NMR chemical shifts of coumarin derivatives have been determined using first principles approaches with and without accounting for the effects of the solvent and compared to experiment in order to assess their reliability. Good linear relationships are obtained between theory and experiment, which allows correcting the calculated values for systematic errors. This is particularly the case when using the PCM scheme to model the solvent effects because the delta values larger than 150 ppm are more difficult to reproduce. The final accuracy of the method amounts to about 1 ppm for C-13 and 0.05 ppm for H-1.
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d’Antuono, P., Botek, E., Champagne, B., Maton, L., Taziaux, D., & Habib Jiwan, J.-L. (2010). A joint theoretical and experimental investigation on the C-13 and H-1 NMR chemical shifts of coumarin derivatives. Theoretical Chemistry Accounts : theory, computation and modeling, 125(3-6), 461-470. https://doi.org/10.1007/s00214-009-0625-x (Original work published 2010)