A joint theoretical and experimental investigation on the 13C and 1H NMR chemical shifts of coumarin derivatives

Philippe d'Antuono, Edith Botek, Benoît Champagne, Laetitia Maton, Dorothée Taziaux, Jean Louis Habib-Jiwan

Résultats de recherche: Contribution à un journal/une revueArticle

Résumé

1H and 13C 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 δ values larger than 150 ppm are more difficult to reproduce. The final accuracy of the method amounts to about 1 ppm for 13C and 0. 05 ppm for 1H.

langue originaleAnglais
Pages (de - à)461-470
Nombre de pages10
journalTheoretical Chemistry Accounts
Volume125
Numéro de publication3-6
Les DOIs
étatPublié - 1 mars 2010

Empreinte digitale

Coumarins
Chemical shift
chemical equilibrium
Nuclear magnetic resonance
nuclear magnetic resonance
Pulse code modulation
Systematic errors
systematic errors
Experiments

Citer ceci

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abstract = "1H and 13C 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 δ values larger than 150 ppm are more difficult to reproduce. The final accuracy of the method amounts to about 1 ppm for 13C and 0. 05 ppm for 1H.",
keywords = "Chemical shift, Conformation impact and Maxwell-Boltzmann averaging, Coumarin derivatives, Coupled-perturbed Kohn-Sham, Solvent effects on the chemical shift",
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A joint theoretical and experimental investigation on the 13C and 1H NMR chemical shifts of coumarin derivatives. / d'Antuono, Philippe; Botek, Edith; Champagne, Benoît; Maton, Laetitia; Taziaux, Dorothée; Habib-Jiwan, Jean Louis.

Dans: Theoretical Chemistry Accounts, Vol 125, Numéro 3-6, 01.03.2010, p. 461-470.

Résultats de recherche: Contribution à un journal/une revueArticle

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T1 - A joint theoretical and experimental investigation on the 13C and 1H NMR chemical shifts of coumarin derivatives

AU - d'Antuono, Philippe

AU - Botek, Edith

AU - Champagne, Benoît

AU - Maton, Laetitia

AU - Taziaux, Dorothée

AU - Habib-Jiwan, Jean Louis

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AB - 1H and 13C 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 δ values larger than 150 ppm are more difficult to reproduce. The final accuracy of the method amounts to about 1 ppm for 13C and 0. 05 ppm for 1H.

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KW - Conformation impact and Maxwell-Boltzmann averaging

KW - Coumarin derivatives

KW - Coupled-perturbed Kohn-Sham

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