TY - JOUR
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
PY - 2010/3/1
Y1 - 2010/3/1
N2 -
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.
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.
KW - Chemical shift
KW - Conformation impact and Maxwell-Boltzmann averaging
KW - Coumarin derivatives
KW - Coupled-perturbed Kohn-Sham
KW - Solvent effects on the chemical shift
UR - http://www.scopus.com/inward/record.url?scp=77949273387&partnerID=8YFLogxK
U2 - 10.1007/s00214-009-0625-x
DO - 10.1007/s00214-009-0625-x
M3 - Article
AN - SCOPUS:77949273387
SN - 1432-881X
VL - 125
SP - 461
EP - 470
JO - Theoretical Chemistry Accounts
JF - Theoretical Chemistry Accounts
IS - 3-6
ER -